(3R,5R)-N-(4-fluorophenyl)-1-[(1-methylpyrazol-4-yl)methyl]-5-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide

C23H22F4N4O — CID 134806054

IUPAC(3R,5R)-N-(4-fluorophenyl)-1-[(1-methylpyrazol-4-yl)methyl]-5-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
SMILESCn1cc(CN2C[C@H](C(=O)Nc3ccc(F)cc3)C[C@@H]2c2cccc(C(F)(F)F)c2)cn1
InChIInChI=1S/C23H22F4N4O/c1-30-12-15(11-28-30)13-31-14-17(22(32)29-20-7-5-19(24)6-8-20)10-21(31)16-3-2-4-18(9-16)23(25,26)27/h2-9,11-12,17,21H,10,13-14H2,1H3,(H,29,32)/t17-,21-/m1/s1
InChIKeyXTLJQIJZPQFXCS-DYESRHJHSA-N
MW446.45 g/mol
LogP4.78
Rot. Bonds5

About (3R,5R)-N-(4-fluorophenyl)-1-[(1-methylpyrazol-4-yl)methyl]-5-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide

(3R,5R)-N-(4-fluorophenyl)-1-[(1-methylpyrazol-4-yl)methyl]-5-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide (PubChem CID 134806054) has the molecular formula C23H22F4N4O and a molecular weight of 446.45 g/mol. Its IUPAC name is (3R,5R)-N-(4-fluorophenyl)-1-[(1-methylpyrazol-4-yl)methyl]-5-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,5R)-N-(4-fluorophenyl)-1-[(1-methylpyrazol-4-yl)methyl]-5-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
PubChem CID134806054
Molecular FormulaC23H22F4N4O
Molecular Weight446.45 g/mol
Exact Mass446.17
IUPAC Name(3R,5R)-N-(4-fluorophenyl)-1-[(1-methylpyrazol-4-yl)methyl]-5-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
SMILESCn1cc(CN2C[C@H](C(=O)Nc3ccc(F)cc3)C[C@@H]2c2cccc(C(F)(F)F)c2)cn1
InChIInChI=1S/C23H22F4N4O/c1-30-12-15(11-28-30)13-31-14-17(22(32)29-20-7-5-19(24)6-8-20)10-21(31)16-3-2-4-18(9-16)23(25,26)27/h2-9,11-12,17,21H,10,13-14H2,1H3,(H,29,32)/t17-,21-/m1/s1
InChIKeyXTLJQIJZPQFXCS-DYESRHJHSA-N
XLogP4.78
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.45
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,5R)-N-(4-fluorophenyl)-1-[(1-methylpyrazol-4-yl)methyl]-5-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3R,5R)-N-(4-fluorophenyl)-1-[(1-methylpyrazol-4-yl)methyl]-5-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide (CID 134806054) is (3R,5R)-N-(4-fluorophenyl)-1-[(1-methylpyrazol-4-yl)methyl]-5-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,5R)-N-(4-fluorophenyl)-1-[(1-methylpyrazol-4-yl)methyl]-5-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3R,5R)-N-(4-fluorophenyl)-1-[(1-methylpyrazol-4-yl)methyl]-5-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide is Cn1cc(CN2C[C@H](C(=O)Nc3ccc(F)cc3)C[C@@H]2c2cccc(C(F)(F)F)c2)cn1.
What is the InChIKey of (3R,5R)-N-(4-fluorophenyl)-1-[(1-methylpyrazol-4-yl)methyl]-5-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
The InChIKey is XTLJQIJZPQFXCS-DYESRHJHSA-N. The full InChI is InChI=1S/C23H22F4N4O/c1-30-12-15(11-28-30)13-31-14-17(22(32)29-20-7-5-19(24)6-8-20)10-21(31)16-3-2-4-18(9-16)23(25,26)27/h2-9,11-12,17,21H,10,13-14H2,1H3,(H,29,32)/t17-,21-/m1/s1.
What are the key properties of (3R,5R)-N-(4-fluorophenyl)-1-[(1-methylpyrazol-4-yl)methyl]-5-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
(3R,5R)-N-(4-fluorophenyl)-1-[(1-methylpyrazol-4-yl)methyl]-5-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide has a molecular weight of 446.45 g/mol, XLogP of 4.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-N-(4-fluorophenyl)-1-[(1-methylpyrazol-4-yl)methyl]-5-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 134806054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).