N-cyclohexyl-2-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide

C31H34F3N3O4S — CID 133252343

IUPACN-cyclohexyl-2-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
SMILESCS(=O)(=O)N(CC(=O)N(Cc1ccccc1F)C(Cc1ccccc1)C(=O)NC1CCCCC1)c1ccc(F)c(F)c1
InChIInChI=1S/C31H34F3N3O4S/c1-42(40,41)37(25-16-17-27(33)28(34)19-25)21-30(38)36(20-23-12-8-9-15-26(23)32)29(18-22-10-4-2-5-11-22)31(39)35-24-13-6-3-7-14-24/h2,4-5,8-12,15-17,19,24,29H,3,6-7,13-14,18,20-21H2,1H3,(H,35,39)
InChIKeyWZGOOIDAHIVQFX-UHFFFAOYSA-N
MW601.69 g/mol
LogP4.96
Rot. Bonds11

About N-cyclohexyl-2-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide

N-cyclohexyl-2-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide (PubChem CID 133252343) has the molecular formula C31H34F3N3O4S and a molecular weight of 601.69 g/mol. Its IUPAC name is N-cyclohexyl-2-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound NameN-cyclohexyl-2-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
PubChem CID133252343
Molecular FormulaC31H34F3N3O4S
Molecular Weight601.69 g/mol
Exact Mass601.22
IUPAC NameN-cyclohexyl-2-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
SMILESCS(=O)(=O)N(CC(=O)N(Cc1ccccc1F)C(Cc1ccccc1)C(=O)NC1CCCCC1)c1ccc(F)c(F)c1
InChIInChI=1S/C31H34F3N3O4S/c1-42(40,41)37(25-16-17-27(33)28(34)19-25)21-30(38)36(20-23-12-8-9-15-26(23)32)29(18-22-10-4-2-5-11-22)31(39)35-24-13-6-3-7-14-24/h2,4-5,8-12,15-17,19,24,29H,3,6-7,13-14,18,20-21H2,1H3,(H,35,39)
InChIKeyWZGOOIDAHIVQFX-UHFFFAOYSA-N
XLogP4.96
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.69
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-cyclopentyl-2-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 133248723
2-[[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133248703
(2S)-N-cyclohexyl-2-[[2-(4-fluoro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 100608364
(2R)-N-cyclohexyl-2-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 125080076
N-cyclohexyl-2-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133176783
N-cyclopentyl-2-[[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 133248656
(2R)-N-cyclopentyl-2-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 125083927
(2S)-N-cyclopentyl-2-[[2-(4-ethyl-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 100511144
(2S)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100609210
(2S)-N-cyclohexyl-2-[(2-fluorophenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-3-phenylpropanamide
CID 100609252
(2S)-N-cyclopentyl-2-[[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 100510601
(2R)-N-cyclopentyl-2-[[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 125094798

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide?
The IUPAC name of N-cyclohexyl-2-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide (CID 133252343) is N-cyclohexyl-2-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide.
What is the SMILES notation for N-cyclohexyl-2-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide?
The canonical SMILES for N-cyclohexyl-2-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide is CS(=O)(=O)N(CC(=O)N(Cc1ccccc1F)C(Cc1ccccc1)C(=O)NC1CCCCC1)c1ccc(F)c(F)c1.
What is the InChIKey of N-cyclohexyl-2-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide?
The InChIKey is WZGOOIDAHIVQFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F3N3O4S/c1-42(40,41)37(25-16-17-27(33)28(34)19-25)21-30(38)36(20-23-12-8-9-15-26(23)32)29(18-22-10-4-2-5-11-22)31(39)35-24-13-6-3-7-14-24/h2,4-5,8-12,15-17,19,24,29H,3,6-7,13-14,18,20-21H2,1H3,(H,35,39).
What are the key properties of N-cyclohexyl-2-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide?
N-cyclohexyl-2-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide has a molecular weight of 601.69 g/mol, XLogP of 4.96, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 133252343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).