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]-3,3-difluoroazetidine-2-carboxamide

C24H18ClF8N9O2 — CID 142564208

IUPACN-[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]-3,3-difluoroazetidine-2-carboxamide
SMILESO=C(NC(Cn1c(-c2ccc(Cl)cc2)nn(Cc2ncn(-c3ncccc3C(F)(F)F)n2)c1=O)C(F)(F)F)C1NCC1(F)F
InChIInChI=1S/C24H18ClF8N9O2/c25-13-5-3-12(4-6-13)18-39-41(9-16-36-11-42(38-16)19-14(23(28,29)30)2-1-7-34-19)21(44)40(18)8-15(24(31,32)33)37-20(43)17-22(26,27)10-35-17/h1-7,11,15,17,35H,8-10H2,(H,37,43)
InChIKeyDXLYJBKHQDHMEM-UHFFFAOYSA-N
MW651.91 g/mol
LogP3.06
Rot. Bonds8

About 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]-3,3-difluoroazetidine-2-carboxamide

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]-3,3-difluoroazetidine-2-carboxamide (PubChem CID 142564208) has the molecular formula C24H18ClF8N9O2 and a molecular weight of 651.91 g/mol. Its IUPAC name is 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]-3,3-difluoroazetidine-2-carboxamide.

Molecular Properties

Compound NameN-[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]-3,3-difluoroazetidine-2-carboxamide
PubChem CID142564208
Molecular FormulaC24H18ClF8N9O2
Molecular Weight651.91 g/mol
Exact Mass651.11
IUPAC NameN-[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]-3,3-difluoroazetidine-2-carboxamide
SMILESO=C(NC(Cn1c(-c2ccc(Cl)cc2)nn(Cc2ncn(-c3ncccc3C(F)(F)F)n2)c1=O)C(F)(F)F)C1NCC1(F)F
InChIInChI=1S/C24H18ClF8N9O2/c25-13-5-3-12(4-6-13)18-39-41(9-16-36-11-42(38-16)19-14(23(28,29)30)2-1-7-34-19)21(44)40(18)8-15(24(31,32)33)37-20(43)17-22(26,27)10-35-17/h1-7,11,15,17,35H,8-10H2,(H,37,43)
InChIKeyDXLYJBKHQDHMEM-UHFFFAOYSA-N
XLogP3.06
TPSA124.55 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500651.91
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 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]-3,3-difluoroazetidine-2-carboxamide with MolForge

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Related Compounds

CID 10165573
CID 10165573
2-[6-Chloro-3-(2,2-difluoro-2-pyridin-2-yl-ethylamino)-2-oxo-2H-pyrazin-1-yl]-N-(2-[1,2,4]triazol-1-yl-benzyl)-acetamide
CID 10207236
US11149023, Example 63
CID 154621891
US11149023, Example 34
CID 162678028
US11149023, Example 39
CID 162678031
(2S,3R)-3-[(2-aminopyridin-4-yl)methyl]-1-N-[(1S)-1-(3-chlorophenyl)-2,2,2-trifluoroethyl]-2-N-methyl-2-N-(1-methylpyrazol-3-yl)-4-oxoazetidine-1,2-dicarboxamide
CID 139402757
US11149023, Example 61
CID 142564202
US11149023, Example 19
CID 142564203
US11149023, Example 27
CID 142564204
US11149023, Example 29
CID 142564207
US11149023, Example 14
CID 142564209
US11149023, Example 7
CID 142564210

Frequently Asked Questions

What is the IUPAC name of 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]-3,3-difluoroazetidine-2-carboxamide?
The IUPAC name of 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]-3,3-difluoroazetidine-2-carboxamide (CID 142564208) is 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]-3,3-difluoroazetidine-2-carboxamide.
What is the SMILES notation for 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]-3,3-difluoroazetidine-2-carboxamide?
The canonical SMILES for 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]-3,3-difluoroazetidine-2-carboxamide is O=C(NC(Cn1c(-c2ccc(Cl)cc2)nn(Cc2ncn(-c3ncccc3C(F)(F)F)n2)c1=O)C(F)(F)F)C1NCC1(F)F.
What is the InChIKey of 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]-3,3-difluoroazetidine-2-carboxamide?
The InChIKey is DXLYJBKHQDHMEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClF8N9O2/c25-13-5-3-12(4-6-13)18-39-41(9-16-36-11-42(38-16)19-14(23(28,29)30)2-1-7-34-19)21(44)40(18)8-15(24(31,32)33)37-20(43)17-22(26,27)10-35-17/h1-7,11,15,17,35H,8-10H2,(H,37,43).
What are the key properties of 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]-3,3-difluoroazetidine-2-carboxamide?
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]-3,3-difluoroazetidine-2-carboxamide has a molecular weight of 651.91 g/mol, XLogP of 3.06, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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]-3,3-difluoroazetidine-2-carboxamide is sourced from PubChem (CID 142564208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).