N-[(2R)-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]-1,1-dioxothietane-3-carboxamide

C23H19Cl2F3N8O4S — CID 162678031

IUPACN-[(2R)-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]-1,1-dioxothietane-3-carboxamide
SMILESO=C(N[C@H](Cn1c(-c2ccc(Cl)cc2)nn(Cc2ncn(-c3ncccc3Cl)n2)c1=O)C(F)(F)F)C1CS(=O)(=O)C1
InChIInChI=1S/C23H19Cl2F3N8O4S/c24-15-5-3-13(4-6-15)19-33-35(9-18-30-12-36(32-18)20-16(25)2-1-7-29-20)22(38)34(19)8-17(23(26,27)28)31-21(37)14-10-41(39,40)11-14/h1-7,12,14,17H,8-11H2,(H,31,37)/t17-/m1/s1
InChIKeyKHQMNMAJGZDPLL-QGZVFWFLSA-N
MW631.42 g/mol
LogP2.13
Rot. Bonds8

About N-[(2R)-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]-1,1-dioxothietane-3-carboxamide

N-[(2R)-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]-1,1-dioxothietane-3-carboxamide (PubChem CID 162678031) has the molecular formula C23H19Cl2F3N8O4S and a molecular weight of 631.42 g/mol. Its IUPAC name is N-[(2R)-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]-1,1-dioxothietane-3-carboxamide.

Molecular Properties

Compound NameN-[(2R)-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]-1,1-dioxothietane-3-carboxamide
PubChem CID162678031
Molecular FormulaC23H19Cl2F3N8O4S
Molecular Weight631.42 g/mol
Exact Mass630.06
IUPAC NameN-[(2R)-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]-1,1-dioxothietane-3-carboxamide
SMILESO=C(N[C@H](Cn1c(-c2ccc(Cl)cc2)nn(Cc2ncn(-c3ncccc3Cl)n2)c1=O)C(F)(F)F)C1CS(=O)(=O)C1
InChIInChI=1S/C23H19Cl2F3N8O4S/c24-15-5-3-13(4-6-15)19-33-35(9-18-30-12-36(32-18)20-16(25)2-1-7-29-20)22(38)34(19)8-17(23(26,27)28)31-21(37)14-10-41(39,40)11-14/h1-7,12,14,17H,8-11H2,(H,31,37)/t17-/m1/s1
InChIKeyKHQMNMAJGZDPLL-QGZVFWFLSA-N
XLogP2.13
TPSA146.66 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.42
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze N-[(2R)-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]-1,1-dioxothietane-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-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]-1,1-dioxothietane-3-carboxamide?
The IUPAC name of N-[(2R)-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]-1,1-dioxothietane-3-carboxamide (CID 162678031) is N-[(2R)-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]-1,1-dioxothietane-3-carboxamide.
What is the SMILES notation for N-[(2R)-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]-1,1-dioxothietane-3-carboxamide?
The canonical SMILES for N-[(2R)-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]-1,1-dioxothietane-3-carboxamide is O=C(N[C@H](Cn1c(-c2ccc(Cl)cc2)nn(Cc2ncn(-c3ncccc3Cl)n2)c1=O)C(F)(F)F)C1CS(=O)(=O)C1.
What is the InChIKey of N-[(2R)-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]-1,1-dioxothietane-3-carboxamide?
The InChIKey is KHQMNMAJGZDPLL-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H19Cl2F3N8O4S/c24-15-5-3-13(4-6-15)19-33-35(9-18-30-12-36(32-18)20-16(25)2-1-7-29-20)22(38)34(19)8-17(23(26,27)28)31-21(37)14-10-41(39,40)11-14/h1-7,12,14,17H,8-11H2,(H,31,37)/t17-/m1/s1.
What are the key properties of N-[(2R)-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]-1,1-dioxothietane-3-carboxamide?
N-[(2R)-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]-1,1-dioxothietane-3-carboxamide has a molecular weight of 631.42 g/mol, XLogP of 2.13, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-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]-1,1-dioxothietane-3-carboxamide is sourced from PubChem (CID 162678031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).