(2S,4S)-N-[3-[3-(4-chlorophenyl)-5-oxo-1-[[1-[3-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]methyl]-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]-4-fluoropyrrolidine-2-carboxamide

C25H21ClF7N9O2 — CID 154621898

IUPAC(2S,4S)-N-[3-[3-(4-chlorophenyl)-5-oxo-1-[[1-[3-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]methyl]-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]-4-fluoropyrrolidine-2-carboxamide
SMILESO=C(NC(Cn1c(-c2ccc(Cl)cc2)nn(Cc2ncn(-c3ncccc3C(F)(F)F)n2)c1=O)C(F)(F)F)[C@@H]1C[C@H](F)CN1
InChIInChI=1S/C25H21ClF7N9O2/c26-14-5-3-13(4-6-14)20-39-41(11-19-36-12-42(38-19)21-16(24(28,29)30)2-1-7-34-21)23(44)40(20)10-18(25(31,32)33)37-22(43)17-8-15(27)9-35-17/h1-7,12,15,17-18,35H,8-11H2,(H,37,43)/t15-,17-,18?/m0/s1
InChIKeyLDHCZLHYAVCLIP-LUIZSJORSA-N
MW647.94 g/mol
LogP3.16
Rot. Bonds8

About (2S,4S)-N-[3-[3-(4-chlorophenyl)-5-oxo-1-[[1-[3-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]methyl]-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]-4-fluoropyrrolidine-2-carboxamide

(2S,4S)-N-[3-[3-(4-chlorophenyl)-5-oxo-1-[[1-[3-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]methyl]-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]-4-fluoropyrrolidine-2-carboxamide (PubChem CID 154621898) has the molecular formula C25H21ClF7N9O2 and a molecular weight of 647.94 g/mol. Its IUPAC name is (2S,4S)-N-[3-[3-(4-chlorophenyl)-5-oxo-1-[[1-[3-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]methyl]-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-N-[3-[3-(4-chlorophenyl)-5-oxo-1-[[1-[3-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]methyl]-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]-4-fluoropyrrolidine-2-carboxamide
PubChem CID154621898
Molecular FormulaC25H21ClF7N9O2
Molecular Weight647.94 g/mol
Exact Mass647.14
IUPAC Name(2S,4S)-N-[3-[3-(4-chlorophenyl)-5-oxo-1-[[1-[3-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]methyl]-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]-4-fluoropyrrolidine-2-carboxamide
SMILESO=C(NC(Cn1c(-c2ccc(Cl)cc2)nn(Cc2ncn(-c3ncccc3C(F)(F)F)n2)c1=O)C(F)(F)F)[C@@H]1C[C@H](F)CN1
InChIInChI=1S/C25H21ClF7N9O2/c26-14-5-3-13(4-6-14)20-39-41(11-19-36-12-42(38-19)21-16(24(28,29)30)2-1-7-34-21)23(44)40(20)10-18(25(31,32)33)37-22(43)17-8-15(27)9-35-17/h1-7,12,15,17-18,35H,8-11H2,(H,37,43)/t15-,17-,18?/m0/s1
InChIKeyLDHCZLHYAVCLIP-LUIZSJORSA-N
XLogP3.16
TPSA124.55 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500647.94
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (2S,4S)-N-[3-[3-(4-chlorophenyl)-5-oxo-1-[[1-[3-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]methyl]-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]-4-fluoropyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-N-[3-[3-(4-chlorophenyl)-5-oxo-1-[[1-[3-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]methyl]-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]-4-fluoropyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-N-[3-[3-(4-chlorophenyl)-5-oxo-1-[[1-[3-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]methyl]-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]-4-fluoropyrrolidine-2-carboxamide (CID 154621898) is (2S,4S)-N-[3-[3-(4-chlorophenyl)-5-oxo-1-[[1-[3-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]methyl]-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]-4-fluoropyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-N-[3-[3-(4-chlorophenyl)-5-oxo-1-[[1-[3-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]methyl]-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]-4-fluoropyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-N-[3-[3-(4-chlorophenyl)-5-oxo-1-[[1-[3-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]methyl]-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]-4-fluoropyrrolidine-2-carboxamide is O=C(NC(Cn1c(-c2ccc(Cl)cc2)nn(Cc2ncn(-c3ncccc3C(F)(F)F)n2)c1=O)C(F)(F)F)[C@@H]1C[C@H](F)CN1.
What is the InChIKey of (2S,4S)-N-[3-[3-(4-chlorophenyl)-5-oxo-1-[[1-[3-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]methyl]-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is LDHCZLHYAVCLIP-LUIZSJORSA-N. The full InChI is InChI=1S/C25H21ClF7N9O2/c26-14-5-3-13(4-6-14)20-39-41(11-19-36-12-42(38-19)21-16(24(28,29)30)2-1-7-34-21)23(44)40(20)10-18(25(31,32)33)37-22(43)17-8-15(27)9-35-17/h1-7,12,15,17-18,35H,8-11H2,(H,37,43)/t15-,17-,18?/m0/s1.
What are the key properties of (2S,4S)-N-[3-[3-(4-chlorophenyl)-5-oxo-1-[[1-[3-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]methyl]-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]-4-fluoropyrrolidine-2-carboxamide?
(2S,4S)-N-[3-[3-(4-chlorophenyl)-5-oxo-1-[[1-[3-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]methyl]-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 647.94 g/mol, XLogP of 3.16, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-N-[3-[3-(4-chlorophenyl)-5-oxo-1-[[1-[3-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]methyl]-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 154621898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).