1-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-N-[[4-(2-sulfamoylphenyl)phenyl]methyl]cyclopentane-1,2-dicarboxamide

C29H27F6N3O4S — CID 162579334

IUPAC1-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-N-[[4-(2-sulfamoylphenyl)phenyl]methyl]cyclopentane-1,2-dicarboxamide
SMILESNS(=O)(=O)c1ccccc1-c1ccc(CNC(=O)C2CCCC2C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C29H27F6N3O4S/c30-28(31,32)20-12-18(13-21(14-20)29(33,34)35)16-38-27(40)24-6-3-5-23(24)26(39)37-15-17-8-10-19(11-9-17)22-4-1-2-7-25(22)43(36,41)42/h1-2,4,7-14,23-24H,3,5-6,15-16H2,(H,37,39)(H,38,40)(H2,36,41,42)
InChIKeyHHRRQEMMUMENCJ-UHFFFAOYSA-N
MW627.61 g/mol
LogP5.39
Rot. Bonds8

About 1-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-N-[[4-(2-sulfamoylphenyl)phenyl]methyl]cyclopentane-1,2-dicarboxamide

1-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-N-[[4-(2-sulfamoylphenyl)phenyl]methyl]cyclopentane-1,2-dicarboxamide (PubChem CID 162579334) has the molecular formula C29H27F6N3O4S and a molecular weight of 627.61 g/mol. Its IUPAC name is 1-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-N-[[4-(2-sulfamoylphenyl)phenyl]methyl]cyclopentane-1,2-dicarboxamide.

Molecular Properties

Compound Name1-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-N-[[4-(2-sulfamoylphenyl)phenyl]methyl]cyclopentane-1,2-dicarboxamide
PubChem CID162579334
Molecular FormulaC29H27F6N3O4S
Molecular Weight627.61 g/mol
Exact Mass627.16
IUPAC Name1-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-N-[[4-(2-sulfamoylphenyl)phenyl]methyl]cyclopentane-1,2-dicarboxamide
SMILESNS(=O)(=O)c1ccccc1-c1ccc(CNC(=O)C2CCCC2C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C29H27F6N3O4S/c30-28(31,32)20-12-18(13-21(14-20)29(33,34)35)16-38-27(40)24-6-3-5-23(24)26(39)37-15-17-8-10-19(11-9-17)22-4-1-2-7-25(22)43(36,41)42/h1-2,4,7-14,23-24H,3,5-6,15-16H2,(H,37,39)(H,38,40)(H2,36,41,42)
InChIKeyHHRRQEMMUMENCJ-UHFFFAOYSA-N
XLogP5.39
TPSA118.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.61
LogP ≤ 55.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

trans-(1R,2R)-2-N-[(4-methylphenyl)methyl]-1-N-[[4-(2-sulfamoylphenyl)phenyl]methyl]cyclopentane-1,2-dicarboxamide
CID 10413839
(1R)-1-N-[(4-bromophenyl)methyl]-2-N-[[4-(2-sulfamoylphenyl)phenyl]methyl]cyclopentane-1,2-dicarboxamide
CID 142837017
2-N-[[4-(2-methylphenyl)phenyl]methyl]-1-N-[[4-(2-sulfamoylphenyl)phenyl]methyl]cyclopentane-1,2-dicarboxamide
CID 75009757
1-N-[(4-phenoxyphenyl)methyl]-2-N-[[4-(2-sulfamoylphenyl)phenyl]methyl]cyclopentane-1,2-dicarboxamide
CID 142836975
trans-(1R,2R)-1-N-[(4-nitrophenyl)methyl]-2-N-[[4-(2-sulfamoylphenyl)phenyl]methyl]cyclopentane-1,2-dicarboxamide
CID 10098683
trans-(1R,2R)-N-benzyl-2-[3-[4-(2-sulfamoylphenyl)phenyl]propanoyl]cyclopentane-1-carboxamide
CID 58290809
trans-(1R,2R)-1-N-[(3-methoxyphenyl)methyl]-2-N-[[4-(2-sulfamoylphenyl)phenyl]methyl]cyclopentane-1,2-dicarboxamide
CID 142837082
(2R)-2-N-[(2-chlorophenyl)methyl]-1-N-[[4-(2-sulfamoylphenyl)phenyl]methyl]cyclohexane-1,2-dicarboxamide
CID 142837085
N-[[4-(2-sulfamoylphenyl)phenyl]methyl]cyclohexanecarboxamide
CID 142837148
trans-(1S,2S)-1-N-methyl-1-N-[[4-(2-sulfamoylphenyl)phenyl]methyl]-2-N-[[4-(trifluoromethoxy)phenyl]methyl]cyclopentane-1,2-dicarboxamide
CID 11467411
cis-(1R,2S)-2-N-methyl-2-N-[[4-(2-sulfamoylphenyl)phenyl]methyl]-1-N-[[4-(trifluoromethoxy)phenyl]methyl]cyclobutane-1,2-dicarboxamide
CID 142837098
trans-(1R,2R)-1-N-methyl-1-N-[[5-(2-sulfamoylphenyl)-2-pyridinyl]methyl]-2-N-[[4-(trifluoromethoxy)phenyl]methyl]cyclopentane-1,2-dicarboxamide
CID 11758140

Frequently Asked Questions

What is the IUPAC name of 1-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-N-[[4-(2-sulfamoylphenyl)phenyl]methyl]cyclopentane-1,2-dicarboxamide?
The IUPAC name of 1-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-N-[[4-(2-sulfamoylphenyl)phenyl]methyl]cyclopentane-1,2-dicarboxamide (CID 162579334) is 1-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-N-[[4-(2-sulfamoylphenyl)phenyl]methyl]cyclopentane-1,2-dicarboxamide.
What is the SMILES notation for 1-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-N-[[4-(2-sulfamoylphenyl)phenyl]methyl]cyclopentane-1,2-dicarboxamide?
The canonical SMILES for 1-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-N-[[4-(2-sulfamoylphenyl)phenyl]methyl]cyclopentane-1,2-dicarboxamide is NS(=O)(=O)c1ccccc1-c1ccc(CNC(=O)C2CCCC2C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1.
What is the InChIKey of 1-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-N-[[4-(2-sulfamoylphenyl)phenyl]methyl]cyclopentane-1,2-dicarboxamide?
The InChIKey is HHRRQEMMUMENCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F6N3O4S/c30-28(31,32)20-12-18(13-21(14-20)29(33,34)35)16-38-27(40)24-6-3-5-23(24)26(39)37-15-17-8-10-19(11-9-17)22-4-1-2-7-25(22)43(36,41)42/h1-2,4,7-14,23-24H,3,5-6,15-16H2,(H,37,39)(H,38,40)(H2,36,41,42).
What are the key properties of 1-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-N-[[4-(2-sulfamoylphenyl)phenyl]methyl]cyclopentane-1,2-dicarboxamide?
1-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-N-[[4-(2-sulfamoylphenyl)phenyl]methyl]cyclopentane-1,2-dicarboxamide has a molecular weight of 627.61 g/mol, XLogP of 5.39, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-N-[[4-(2-sulfamoylphenyl)phenyl]methyl]cyclopentane-1,2-dicarboxamide is sourced from PubChem (CID 162579334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).