2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide

C33H37ClF3N3O4S — CID 133176386

IUPAC2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
SMILESCc1cccc(CN(C(=O)CN(c2cc(C(F)(F)F)ccc2Cl)S(C)(=O)=O)C(Cc2ccccc2)C(=O)NC2CCCCC2)c1
InChIInChI=1S/C33H37ClF3N3O4S/c1-23-10-9-13-25(18-23)21-39(30(19-24-11-5-3-6-12-24)32(42)38-27-14-7-4-8-15-27)31(41)22-40(45(2,43)44)29-20-26(33(35,36)37)16-17-28(29)34/h3,5-6,9-13,16-18,20,27,30H,4,7-8,14-15,19,21-22H2,1-2H3,(H,38,42)
InChIKeyAUMVPWNNLMWUAZ-UHFFFAOYSA-N
MW664.19 g/mol
LogP6.52
Rot. Bonds11

About 2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide

2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide (PubChem CID 133176386) has the molecular formula C33H37ClF3N3O4S and a molecular weight of 664.19 g/mol. Its IUPAC name is 2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
PubChem CID133176386
Molecular FormulaC33H37ClF3N3O4S
Molecular Weight664.19 g/mol
Exact Mass663.21
IUPAC Name2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
SMILESCc1cccc(CN(C(=O)CN(c2cc(C(F)(F)F)ccc2Cl)S(C)(=O)=O)C(Cc2ccccc2)C(=O)NC2CCCCC2)c1
InChIInChI=1S/C33H37ClF3N3O4S/c1-23-10-9-13-25(18-23)21-39(30(19-24-11-5-3-6-12-24)32(42)38-27-14-7-4-8-15-27)31(41)22-40(45(2,43)44)29-20-26(33(35,36)37)16-17-28(29)34/h3,5-6,9-13,16-18,20,27,30H,4,7-8,14-15,19,21-22H2,1-2H3,(H,38,42)
InChIKeyAUMVPWNNLMWUAZ-UHFFFAOYSA-N
XLogP6.52
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.19
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[benzyl-[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133175717
(2S)-2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100535449
2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133248320
2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133261417
N-cyclopentyl-2-[[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133264177
2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133252274
(2R)-2-[(4-bromophenyl)methyl-[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 125094283
2-[[2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133264139
(2R)-2-[[2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100536906
(2R)-2-[[2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 125051151
2-[[2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133177295
(2R)-2-[[2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentylpropanamide
CID 125061532

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The IUPAC name of 2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide (CID 133176386) is 2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide.
What is the SMILES notation for 2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The canonical SMILES for 2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide is Cc1cccc(CN(C(=O)CN(c2cc(C(F)(F)F)ccc2Cl)S(C)(=O)=O)C(Cc2ccccc2)C(=O)NC2CCCCC2)c1.
What is the InChIKey of 2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The InChIKey is AUMVPWNNLMWUAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37ClF3N3O4S/c1-23-10-9-13-25(18-23)21-39(30(19-24-11-5-3-6-12-24)32(42)38-27-14-7-4-8-15-27)31(41)22-40(45(2,43)44)29-20-26(33(35,36)37)16-17-28(29)34/h3,5-6,9-13,16-18,20,27,30H,4,7-8,14-15,19,21-22H2,1-2H3,(H,38,42).
What are the key properties of 2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide has a molecular weight of 664.19 g/mol, XLogP of 6.52, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide is sourced from PubChem (CID 133176386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).