2-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[2-(difluoromethoxymethyl)-4-[[4-(difluoromethoxy)phenyl]methyl]piperazin-1-yl]benzamide

C32H34F4N4O5S — CID 175164010

IUPAC2-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[2-(difluoromethoxymethyl)-4-[[4-(difluoromethoxy)phenyl]methyl]piperazin-1-yl]benzamide
SMILESCCS(=O)(=O)c1ccc([C@H](CC#N)c2cc(N3CCN(Cc4ccc(OC(F)F)cc4)CC3COC(F)F)ccc2C(N)=O)cc1
InChIInChI=1S/C32H34F4N4O5S/c1-2-46(42,43)26-10-5-22(6-11-26)27(13-14-37)29-17-23(7-12-28(29)30(38)41)40-16-15-39(19-24(40)20-44-31(33)34)18-21-3-8-25(9-4-21)45-32(35)36/h3-12,17,24,27,31-32H,2,13,15-16,18-20H2,1H3,(H2,38,41)/t24?,27-/m0/s1
InChIKeyKARSZELQHTYVFT-WKDCXCOVSA-N
MW662.71 g/mol
LogP5.16
Rot. Bonds14

About 2-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[2-(difluoromethoxymethyl)-4-[[4-(difluoromethoxy)phenyl]methyl]piperazin-1-yl]benzamide

2-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[2-(difluoromethoxymethyl)-4-[[4-(difluoromethoxy)phenyl]methyl]piperazin-1-yl]benzamide (PubChem CID 175164010) has the molecular formula C32H34F4N4O5S and a molecular weight of 662.71 g/mol. Its IUPAC name is 2-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[2-(difluoromethoxymethyl)-4-[[4-(difluoromethoxy)phenyl]methyl]piperazin-1-yl]benzamide.

Molecular Properties

Compound Name2-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[2-(difluoromethoxymethyl)-4-[[4-(difluoromethoxy)phenyl]methyl]piperazin-1-yl]benzamide
PubChem CID175164010
Molecular FormulaC32H34F4N4O5S
Molecular Weight662.71 g/mol
Exact Mass662.22
IUPAC Name2-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[2-(difluoromethoxymethyl)-4-[[4-(difluoromethoxy)phenyl]methyl]piperazin-1-yl]benzamide
SMILESCCS(=O)(=O)c1ccc([C@H](CC#N)c2cc(N3CCN(Cc4ccc(OC(F)F)cc4)CC3COC(F)F)ccc2C(N)=O)cc1
InChIInChI=1S/C32H34F4N4O5S/c1-2-46(42,43)26-10-5-22(6-11-26)27(13-14-37)29-17-23(7-12-28(29)30(38)41)40-16-15-39(19-24(40)20-44-31(33)34)18-21-3-8-25(9-4-21)45-32(35)36/h3-12,17,24,27,31-32H,2,13,15-16,18-20H2,1H3,(H2,38,41)/t24?,27-/m0/s1
InChIKeyKARSZELQHTYVFT-WKDCXCOVSA-N
XLogP5.16
TPSA125.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.71
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[2-(difluoromethoxymethyl)-4-[[4-(difluoromethoxy)phenyl]methyl]piperazin-1-yl]benzamide 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 2-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[2-(difluoromethoxymethyl)-4-[[4-(difluoromethoxy)phenyl]methyl]piperazin-1-yl]benzamide?
The IUPAC name of 2-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[2-(difluoromethoxymethyl)-4-[[4-(difluoromethoxy)phenyl]methyl]piperazin-1-yl]benzamide (CID 175164010) is 2-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[2-(difluoromethoxymethyl)-4-[[4-(difluoromethoxy)phenyl]methyl]piperazin-1-yl]benzamide.
What is the SMILES notation for 2-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[2-(difluoromethoxymethyl)-4-[[4-(difluoromethoxy)phenyl]methyl]piperazin-1-yl]benzamide?
The canonical SMILES for 2-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[2-(difluoromethoxymethyl)-4-[[4-(difluoromethoxy)phenyl]methyl]piperazin-1-yl]benzamide is CCS(=O)(=O)c1ccc([C@H](CC#N)c2cc(N3CCN(Cc4ccc(OC(F)F)cc4)CC3COC(F)F)ccc2C(N)=O)cc1.
What is the InChIKey of 2-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[2-(difluoromethoxymethyl)-4-[[4-(difluoromethoxy)phenyl]methyl]piperazin-1-yl]benzamide?
The InChIKey is KARSZELQHTYVFT-WKDCXCOVSA-N. The full InChI is InChI=1S/C32H34F4N4O5S/c1-2-46(42,43)26-10-5-22(6-11-26)27(13-14-37)29-17-23(7-12-28(29)30(38)41)40-16-15-39(19-24(40)20-44-31(33)34)18-21-3-8-25(9-4-21)45-32(35)36/h3-12,17,24,27,31-32H,2,13,15-16,18-20H2,1H3,(H2,38,41)/t24?,27-/m0/s1.
What are the key properties of 2-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[2-(difluoromethoxymethyl)-4-[[4-(difluoromethoxy)phenyl]methyl]piperazin-1-yl]benzamide?
2-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[2-(difluoromethoxymethyl)-4-[[4-(difluoromethoxy)phenyl]methyl]piperazin-1-yl]benzamide has a molecular weight of 662.71 g/mol, XLogP of 5.16, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[2-(difluoromethoxymethyl)-4-[[4-(difluoromethoxy)phenyl]methyl]piperazin-1-yl]benzamide is sourced from PubChem (CID 175164010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).