(3S)-N-[1-(4-fluorophenyl)-5-[3-(2,2,2-trifluoroethoxymethyl)phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide;(3S)-N-[1-(4-fluorophenyl)-5-[3-[[(2R)-1,1,1-trifluoropropan-2-yl]oxymethyl]phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide;(3S)-N-[5-[3-fluoro-5-[[(2R)-1,1,1-trifluoropropan-2-yl]oxymethyl]phenyl]-1-phenylpyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide;(3S)-N-[5-[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)phenyl]-1-phenylpyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide

C95H84F18N16O12 — CID 158781354

IUPAC(3S)-N-[1-(4-fluorophenyl)-5-[3-(2,2,2-trifluoroethoxymethyl)phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide;(3S)-N-[1-(4-fluorophenyl)-5-[3-[[(2R)-1,1,1-trifluoropropan-2-yl]oxymethyl]phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide;(3S)-N-[5-[3-fluoro-5-[[(2R)-1,1,1-trifluoropropan-2-yl]oxymethyl]phenyl]-1-phenylpyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide;(3S)-N-[5-[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)phenyl]-1-phenylpyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide
SMILESC[C@@H](OCc1cc(F)cc(-c2cc(NC(=O)[C@@H]3CNC(=O)C3)nn2-c2ccccc2)c1)C(F)(F)F.C[C@@H](OCc1cccc(-c2cc(NC(=O)[C@@H]3CNC(=O)C3)nn2-c2ccc(F)cc2)c1)C(F)(F)F.O=C1C[C@H](C(=O)Nc2cc(-c3cccc(COC(C(F)(F)F)C(F)(F)F)c3)n(-c3ccccc3)n2)CN1.O=C1C[C@H](C(=O)Nc2cc(-c3cccc(COCC(F)(F)F)c3)n(-c3ccc(F)cc3)n2)CN1
InChIInChI=1S/C24H20F6N4O3.2C24H22F4N4O3.C23H20F4N4O3/c25-23(26,27)22(24(28,29)30)37-13-14-5-4-6-15(9-14)18-11-19(32-21(36)16-10-20(35)31-12-16)33-34(18)17-7-2-1-3-8-17;1-14(24(26,27)28)35-13-15-3-2-4-16(9-15)20-11-21(30-23(34)17-10-22(33)29-12-17)31-32(20)19-7-5-18(25)6-8-19;1-14(24(26,27)28)35-13-15-7-16(9-18(25)8-15)20-11-21(30-23(34)17-10-22(33)29-12-17)31-32(20)19-5-3-2-4-6-19;24-17-4-6-18(7-5-17)31-19(10-20(30-31)29-22(33)16-9-21(32)28-11-16)15-3-1-2-14(8-15)12-34-13-23(25,26)27/h1-9,11,16,22H,10,12-13H2,(H,31,35)(H,32,33,36);2*2-9,11,14,17H,10,12-13H2,1H3,(H,29,33)(H,30,31,34);1-8,10,16H,9,11-13H2,(H,28,32)(H,29,30,33)/t16-;2*14-,17+;16-/m0110/s1
InChIKeyIRCUNRVPNBSKSK-YWMXAXBTSA-N
MW1983.78 g/mol
LogP16.90
Rot. Bonds28

About (3S)-N-[1-(4-fluorophenyl)-5-[3-(2,2,2-trifluoroethoxymethyl)phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide;(3S)-N-[1-(4-fluorophenyl)-5-[3-[[(2R)-1,1,1-trifluoropropan-2-yl]oxymethyl]phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide;(3S)-N-[5-[3-fluoro-5-[[(2R)-1,1,1-trifluoropropan-2-yl]oxymethyl]phenyl]-1-phenylpyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide;(3S)-N-[5-[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)phenyl]-1-phenylpyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide

(3S)-N-[1-(4-fluorophenyl)-5-[3-(2,2,2-trifluoroethoxymethyl)phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide;(3S)-N-[1-(4-fluorophenyl)-5-[3-[[(2R)-1,1,1-trifluoropropan-2-yl]oxymethyl]phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide;(3S)-N-[5-[3-fluoro-5-[[(2R)-1,1,1-trifluoropropan-2-yl]oxymethyl]phenyl]-1-phenylpyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide;(3S)-N-[5-[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)phenyl]-1-phenylpyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 158781354) has the molecular formula C95H84F18N16O12 and a molecular weight of 1983.78 g/mol. Its IUPAC name is (3S)-N-[1-(4-fluorophenyl)-5-[3-(2,2,2-trifluoroethoxymethyl)phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide;(3S)-N-[1-(4-fluorophenyl)-5-[3-[[(2R)-1,1,1-trifluoropropan-2-yl]oxymethyl]phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide;(3S)-N-[5-[3-fluoro-5-[[(2R)-1,1,1-trifluoropropan-2-yl]oxymethyl]phenyl]-1-phenylpyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide;(3S)-N-[5-[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)phenyl]-1-phenylpyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[1-(4-fluorophenyl)-5-[3-(2,2,2-trifluoroethoxymethyl)phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide;(3S)-N-[1-(4-fluorophenyl)-5-[3-[[(2R)-1,1,1-trifluoropropan-2-yl]oxymethyl]phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide;(3S)-N-[5-[3-fluoro-5-[[(2R)-1,1,1-trifluoropropan-2-yl]oxymethyl]phenyl]-1-phenylpyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide;(3S)-N-[5-[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)phenyl]-1-phenylpyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide
PubChem CID158781354
Molecular FormulaC95H84F18N16O12
Molecular Weight1983.78 g/mol
Exact Mass1982.62
IUPAC Name(3S)-N-[1-(4-fluorophenyl)-5-[3-(2,2,2-trifluoroethoxymethyl)phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide;(3S)-N-[1-(4-fluorophenyl)-5-[3-[[(2R)-1,1,1-trifluoropropan-2-yl]oxymethyl]phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide;(3S)-N-[5-[3-fluoro-5-[[(2R)-1,1,1-trifluoropropan-2-yl]oxymethyl]phenyl]-1-phenylpyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide;(3S)-N-[5-[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)phenyl]-1-phenylpyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide
SMILESC[C@@H](OCc1cc(F)cc(-c2cc(NC(=O)[C@@H]3CNC(=O)C3)nn2-c2ccccc2)c1)C(F)(F)F.C[C@@H](OCc1cccc(-c2cc(NC(=O)[C@@H]3CNC(=O)C3)nn2-c2ccc(F)cc2)c1)C(F)(F)F.O=C1C[C@H](C(=O)Nc2cc(-c3cccc(COC(C(F)(F)F)C(F)(F)F)c3)n(-c3ccccc3)n2)CN1.O=C1C[C@H](C(=O)Nc2cc(-c3cccc(COCC(F)(F)F)c3)n(-c3ccc(F)cc3)n2)CN1
InChIInChI=1S/C24H20F6N4O3.2C24H22F4N4O3.C23H20F4N4O3/c25-23(26,27)22(24(28,29)30)37-13-14-5-4-6-15(9-14)18-11-19(32-21(36)16-10-20(35)31-12-16)33-34(18)17-7-2-1-3-8-17;1-14(24(26,27)28)35-13-15-3-2-4-16(9-15)20-11-21(30-23(34)17-10-22(33)29-12-17)31-32(20)19-7-5-18(25)6-8-19;1-14(24(26,27)28)35-13-15-7-16(9-18(25)8-15)20-11-21(30-23(34)17-10-22(33)29-12-17)31-32(20)19-5-3-2-4-6-19;24-17-4-6-18(7-5-17)31-19(10-20(30-31)29-22(33)16-9-21(32)28-11-16)15-3-1-2-14(8-15)12-34-13-23(25,26)27/h1-9,11,16,22H,10,12-13H2,(H,31,35)(H,32,33,36);2*2-9,11,14,17H,10,12-13H2,1H3,(H,29,33)(H,30,31,34);1-8,10,16H,9,11-13H2,(H,28,32)(H,29,30,33)/t16-;2*14-,17+;16-/m0110/s1
InChIKeyIRCUNRVPNBSKSK-YWMXAXBTSA-N
XLogP16.90
TPSA341.00 Ų
H-Bond Donors8
H-Bond Acceptors20
Rotatable Bonds28
Heavy Atoms141
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001983.78
LogP ≤ 516.90
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1020

Analyze (3S)-N-[1-(4-fluorophenyl)-5-[3-(2,2,2-trifluoroethoxymethyl)phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide;(3S)-N-[1-(4-fluorophenyl)-5-[3-[[(2R)-1,1,1-trifluoropropan-2-yl]oxymethyl]phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide;(3S)-N-[5-[3-fluoro-5-[[(2R)-1,1,1-trifluoropropan-2-yl]oxymethyl]phenyl]-1-phenylpyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide;(3S)-N-[5-[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)phenyl]-1-phenylpyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[1-(4-fluorophenyl)-5-[3-(2,2,2-trifluoroethoxymethyl)phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide;(3S)-N-[1-(4-fluorophenyl)-5-[3-[[(2R)-1,1,1-trifluoropropan-2-yl]oxymethyl]phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide;(3S)-N-[5-[3-fluoro-5-[[(2R)-1,1,1-trifluoropropan-2-yl]oxymethyl]phenyl]-1-phenylpyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide;(3S)-N-[5-[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)phenyl]-1-phenylpyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-[1-(4-fluorophenyl)-5-[3-(2,2,2-trifluoroethoxymethyl)phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide;(3S)-N-[1-(4-fluorophenyl)-5-[3-[[(2R)-1,1,1-trifluoropropan-2-yl]oxymethyl]phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide;(3S)-N-[5-[3-fluoro-5-[[(2R)-1,1,1-trifluoropropan-2-yl]oxymethyl]phenyl]-1-phenylpyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide;(3S)-N-[5-[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)phenyl]-1-phenylpyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide (CID 158781354) is (3S)-N-[1-(4-fluorophenyl)-5-[3-(2,2,2-trifluoroethoxymethyl)phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide;(3S)-N-[1-(4-fluorophenyl)-5-[3-[[(2R)-1,1,1-trifluoropropan-2-yl]oxymethyl]phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide;(3S)-N-[5-[3-fluoro-5-[[(2R)-1,1,1-trifluoropropan-2-yl]oxymethyl]phenyl]-1-phenylpyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide;(3S)-N-[5-[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)phenyl]-1-phenylpyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[1-(4-fluorophenyl)-5-[3-(2,2,2-trifluoroethoxymethyl)phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide;(3S)-N-[1-(4-fluorophenyl)-5-[3-[[(2R)-1,1,1-trifluoropropan-2-yl]oxymethyl]phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide;(3S)-N-[5-[3-fluoro-5-[[(2R)-1,1,1-trifluoropropan-2-yl]oxymethyl]phenyl]-1-phenylpyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide;(3S)-N-[5-[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)phenyl]-1-phenylpyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-[1-(4-fluorophenyl)-5-[3-(2,2,2-trifluoroethoxymethyl)phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide;(3S)-N-[1-(4-fluorophenyl)-5-[3-[[(2R)-1,1,1-trifluoropropan-2-yl]oxymethyl]phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide;(3S)-N-[5-[3-fluoro-5-[[(2R)-1,1,1-trifluoropropan-2-yl]oxymethyl]phenyl]-1-phenylpyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide;(3S)-N-[5-[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)phenyl]-1-phenylpyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide is C[C@@H](OCc1cc(F)cc(-c2cc(NC(=O)[C@@H]3CNC(=O)C3)nn2-c2ccccc2)c1)C(F)(F)F.C[C@@H](OCc1cccc(-c2cc(NC(=O)[C@@H]3CNC(=O)C3)nn2-c2ccc(F)cc2)c1)C(F)(F)F.O=C1C[C@H](C(=O)Nc2cc(-c3cccc(COC(C(F)(F)F)C(F)(F)F)c3)n(-c3ccccc3)n2)CN1.O=C1C[C@H](C(=O)Nc2cc(-c3cccc(COCC(F)(F)F)c3)n(-c3ccc(F)cc3)n2)CN1.
What is the InChIKey of (3S)-N-[1-(4-fluorophenyl)-5-[3-(2,2,2-trifluoroethoxymethyl)phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide;(3S)-N-[1-(4-fluorophenyl)-5-[3-[[(2R)-1,1,1-trifluoropropan-2-yl]oxymethyl]phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide;(3S)-N-[5-[3-fluoro-5-[[(2R)-1,1,1-trifluoropropan-2-yl]oxymethyl]phenyl]-1-phenylpyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide;(3S)-N-[5-[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)phenyl]-1-phenylpyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is IRCUNRVPNBSKSK-YWMXAXBTSA-N. The full InChI is InChI=1S/C24H20F6N4O3.2C24H22F4N4O3.C23H20F4N4O3/c25-23(26,27)22(24(28,29)30)37-13-14-5-4-6-15(9-14)18-11-19(32-21(36)16-10-20(35)31-12-16)33-34(18)17-7-2-1-3-8-17;1-14(24(26,27)28)35-13-15-3-2-4-16(9-15)20-11-21(30-23(34)17-10-22(33)29-12-17)31-32(20)19-7-5-18(25)6-8-19;1-14(24(26,27)28)35-13-15-7-16(9-18(25)8-15)20-11-21(30-23(34)17-10-22(33)29-12-17)31-32(20)19-5-3-2-4-6-19;24-17-4-6-18(7-5-17)31-19(10-20(30-31)29-22(33)16-9-21(32)28-11-16)15-3-1-2-14(8-15)12-34-13-23(25,26)27/h1-9,11,16,22H,10,12-13H2,(H,31,35)(H,32,33,36);2*2-9,11,14,17H,10,12-13H2,1H3,(H,29,33)(H,30,31,34);1-8,10,16H,9,11-13H2,(H,28,32)(H,29,30,33)/t16-;2*14-,17+;16-/m0110/s1.
What are the key properties of (3S)-N-[1-(4-fluorophenyl)-5-[3-(2,2,2-trifluoroethoxymethyl)phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide;(3S)-N-[1-(4-fluorophenyl)-5-[3-[[(2R)-1,1,1-trifluoropropan-2-yl]oxymethyl]phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide;(3S)-N-[5-[3-fluoro-5-[[(2R)-1,1,1-trifluoropropan-2-yl]oxymethyl]phenyl]-1-phenylpyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide;(3S)-N-[5-[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)phenyl]-1-phenylpyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide?
(3S)-N-[1-(4-fluorophenyl)-5-[3-(2,2,2-trifluoroethoxymethyl)phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide;(3S)-N-[1-(4-fluorophenyl)-5-[3-[[(2R)-1,1,1-trifluoropropan-2-yl]oxymethyl]phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide;(3S)-N-[5-[3-fluoro-5-[[(2R)-1,1,1-trifluoropropan-2-yl]oxymethyl]phenyl]-1-phenylpyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide;(3S)-N-[5-[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)phenyl]-1-phenylpyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 1983.78 g/mol, XLogP of 16.90, 28 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[1-(4-fluorophenyl)-5-[3-(2,2,2-trifluoroethoxymethyl)phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide;(3S)-N-[1-(4-fluorophenyl)-5-[3-[[(2R)-1,1,1-trifluoropropan-2-yl]oxymethyl]phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide;(3S)-N-[5-[3-fluoro-5-[[(2R)-1,1,1-trifluoropropan-2-yl]oxymethyl]phenyl]-1-phenylpyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide;(3S)-N-[5-[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)phenyl]-1-phenylpyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 158781354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).