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-difluorocyclobutane-1-carboxamide

C25H19ClF8N8O2 — CID 154621891

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-difluorocyclobutane-1-carboxamide
SMILESO=C(NC(Cn1c(-c2ccc(Cl)cc2)nn(Cc2ncn(-c3ncccc3C(F)(F)F)n2)c1=O)C(F)(F)F)C1CC(F)(F)C1
InChIInChI=1S/C25H19ClF8N8O2/c26-15-5-3-13(4-6-15)19-39-41(11-18-36-12-42(38-18)20-16(24(29,30)31)2-1-7-35-20)22(44)40(19)10-17(25(32,33)34)37-21(43)14-8-23(27,28)9-14/h1-7,12,14,17H,8-11H2,(H,37,43)
InChIKeyCSGBQCRJBAYXNV-UHFFFAOYSA-N
MW650.92 g/mol
LogP4.50
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-difluorocyclobutane-1-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-difluorocyclobutane-1-carboxamide (PubChem CID 154621891) has the molecular formula C25H19ClF8N8O2 and a molecular weight of 650.92 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-difluorocyclobutane-1-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-difluorocyclobutane-1-carboxamide
PubChem CID154621891
Molecular FormulaC25H19ClF8N8O2
Molecular Weight650.92 g/mol
Exact Mass650.12
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-difluorocyclobutane-1-carboxamide
SMILESO=C(NC(Cn1c(-c2ccc(Cl)cc2)nn(Cc2ncn(-c3ncccc3C(F)(F)F)n2)c1=O)C(F)(F)F)C1CC(F)(F)C1
InChIInChI=1S/C25H19ClF8N8O2/c26-15-5-3-13(4-6-15)19-39-41(11-18-36-12-42(38-18)20-16(24(29,30)31)2-1-7-35-20)22(44)40(19)10-17(25(32,33)34)37-21(43)14-8-23(27,28)9-14/h1-7,12,14,17H,8-11H2,(H,37,43)
InChIKeyCSGBQCRJBAYXNV-UHFFFAOYSA-N
XLogP4.50
TPSA112.52 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500650.92
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-difluorocyclobutane-1-carboxamide with MolForge

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Related Compounds

CID 10165573
CID 10165573
US11149023, Example 34
CID 162678028
US11149023, Example 39
CID 162678031
(R)-3-amino-1-((S)-2-(1-(pyridin-2-yl)-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl)-4-(2,4,5-trifluorophenyl)butan-1-one
CID 45487918
(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 69
CID 142564208
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-difluorocyclobutane-1-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-difluorocyclobutane-1-carboxamide (CID 154621891) 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-difluorocyclobutane-1-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-difluorocyclobutane-1-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-difluorocyclobutane-1-carboxamide is O=C(NC(Cn1c(-c2ccc(Cl)cc2)nn(Cc2ncn(-c3ncccc3C(F)(F)F)n2)c1=O)C(F)(F)F)C1CC(F)(F)C1.
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-difluorocyclobutane-1-carboxamide?
The InChIKey is CSGBQCRJBAYXNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClF8N8O2/c26-15-5-3-13(4-6-15)19-39-41(11-18-36-12-42(38-18)20-16(24(29,30)31)2-1-7-35-20)22(44)40(19)10-17(25(32,33)34)37-21(43)14-8-23(27,28)9-14/h1-7,12,14,17H,8-11H2,(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-difluorocyclobutane-1-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-difluorocyclobutane-1-carboxamide has a molecular weight of 650.92 g/mol, XLogP of 4.50, 8 rotatable bonds, 1 hydrogen bond donors, and 9 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-difluorocyclobutane-1-carboxamide is sourced from PubChem (CID 154621891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).