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

C23H18Cl2F6N8O2 — CID 162678028

IUPACN-[(2S)-3-[3-(4-chlorophenyl)-1-[[1-(3-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-oxo-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]-4,4,4-trifluorobutanamide
SMILESO=C(CCC(F)(F)F)N[C@@H](Cn1c(-c2ccc(Cl)cc2)nn(Cc2ncn(-c3ncccc3Cl)n2)c1=O)C(F)(F)F
InChIInChI=1S/C23H18Cl2F6N8O2/c24-14-5-3-13(4-6-14)19-36-38(11-17-33-12-39(35-17)20-15(25)2-1-9-32-20)21(41)37(19)10-16(23(29,30)31)34-18(40)7-8-22(26,27)28/h1-6,9,12,16H,7-8,10-11H2,(H,34,40)/t16-/m0/s1
InChIKeyPECYYLGJQLWWIB-INIZCTEOSA-N
MW623.35 g/mol
LogP4.43
Rot. Bonds9

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

N-[(2S)-3-[3-(4-chlorophenyl)-1-[[1-(3-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-oxo-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]-4,4,4-trifluorobutanamide (PubChem CID 162678028) has the molecular formula C23H18Cl2F6N8O2 and a molecular weight of 623.35 g/mol. Its IUPAC name is N-[(2S)-3-[3-(4-chlorophenyl)-1-[[1-(3-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-oxo-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]-4,4,4-trifluorobutanamide.

Molecular Properties

Compound NameN-[(2S)-3-[3-(4-chlorophenyl)-1-[[1-(3-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-oxo-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]-4,4,4-trifluorobutanamide
PubChem CID162678028
Molecular FormulaC23H18Cl2F6N8O2
Molecular Weight623.35 g/mol
Exact Mass622.08
IUPAC NameN-[(2S)-3-[3-(4-chlorophenyl)-1-[[1-(3-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-oxo-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]-4,4,4-trifluorobutanamide
SMILESO=C(CCC(F)(F)F)N[C@@H](Cn1c(-c2ccc(Cl)cc2)nn(Cc2ncn(-c3ncccc3Cl)n2)c1=O)C(F)(F)F
InChIInChI=1S/C23H18Cl2F6N8O2/c24-14-5-3-13(4-6-14)19-36-38(11-17-33-12-39(35-17)20-15(25)2-1-9-32-20)21(41)37(19)10-16(23(29,30)31)34-18(40)7-8-22(26,27)28/h1-6,9,12,16H,7-8,10-11H2,(H,34,40)/t16-/m0/s1
InChIKeyPECYYLGJQLWWIB-INIZCTEOSA-N
XLogP4.43
TPSA112.52 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.35
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-[3-(4-chlorophenyl)-1-[[1-(3-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-oxo-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]-4,4,4-trifluorobutanamide?
The IUPAC name of N-[(2S)-3-[3-(4-chlorophenyl)-1-[[1-(3-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-oxo-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]-4,4,4-trifluorobutanamide (CID 162678028) is N-[(2S)-3-[3-(4-chlorophenyl)-1-[[1-(3-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-oxo-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]-4,4,4-trifluorobutanamide.
What is the SMILES notation for N-[(2S)-3-[3-(4-chlorophenyl)-1-[[1-(3-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-oxo-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]-4,4,4-trifluorobutanamide?
The canonical SMILES for N-[(2S)-3-[3-(4-chlorophenyl)-1-[[1-(3-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-oxo-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]-4,4,4-trifluorobutanamide is O=C(CCC(F)(F)F)N[C@@H](Cn1c(-c2ccc(Cl)cc2)nn(Cc2ncn(-c3ncccc3Cl)n2)c1=O)C(F)(F)F.
What is the InChIKey of N-[(2S)-3-[3-(4-chlorophenyl)-1-[[1-(3-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-oxo-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]-4,4,4-trifluorobutanamide?
The InChIKey is PECYYLGJQLWWIB-INIZCTEOSA-N. The full InChI is InChI=1S/C23H18Cl2F6N8O2/c24-14-5-3-13(4-6-14)19-36-38(11-17-33-12-39(35-17)20-15(25)2-1-9-32-20)21(41)37(19)10-16(23(29,30)31)34-18(40)7-8-22(26,27)28/h1-6,9,12,16H,7-8,10-11H2,(H,34,40)/t16-/m0/s1.
What are the key properties of N-[(2S)-3-[3-(4-chlorophenyl)-1-[[1-(3-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-oxo-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]-4,4,4-trifluorobutanamide?
N-[(2S)-3-[3-(4-chlorophenyl)-1-[[1-(3-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-oxo-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]-4,4,4-trifluorobutanamide has a molecular weight of 623.35 g/mol, XLogP of 4.43, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-[3-(4-chlorophenyl)-1-[[1-(3-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-oxo-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]-4,4,4-trifluorobutanamide is sourced from PubChem (CID 162678028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).