N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]propanamide

C33H38F3N3O5S — CID 132642816

IUPACN-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]propanamide
SMILESCOc1cccc(CN(C(=O)CN(c2cccc(C(F)(F)F)c2)S(=O)(=O)c2ccc(C)cc2)C(C)C(=O)NC2CCCCC2)c1
InChIInChI=1S/C33H38F3N3O5S/c1-23-15-17-30(18-16-23)45(42,43)39(28-13-8-10-26(20-28)33(34,35)36)22-31(40)38(21-25-9-7-14-29(19-25)44-3)24(2)32(41)37-27-11-5-4-6-12-27/h7-10,13-20,24,27H,4-6,11-12,21-22H2,1-3H3,(H,37,41)
InChIKeyIUJBBRKUOHFPIQ-UHFFFAOYSA-N
MW645.74 g/mol
LogP6.08
Rot. Bonds11

About N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]propanamide

N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]propanamide (PubChem CID 132642816) has the molecular formula C33H38F3N3O5S and a molecular weight of 645.74 g/mol. Its IUPAC name is N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]propanamide.

Molecular Properties

Compound NameN-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]propanamide
PubChem CID132642816
Molecular FormulaC33H38F3N3O5S
Molecular Weight645.74 g/mol
Exact Mass645.25
IUPAC NameN-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]propanamide
SMILESCOc1cccc(CN(C(=O)CN(c2cccc(C(F)(F)F)c2)S(=O)(=O)c2ccc(C)cc2)C(C)C(=O)NC2CCCCC2)c1
InChIInChI=1S/C33H38F3N3O5S/c1-23-15-17-30(18-16-23)45(42,43)39(28-13-8-10-26(20-28)33(34,35)36)22-31(40)38(21-25-9-7-14-29(19-25)44-3)24(2)32(41)37-27-11-5-4-6-12-27/h7-10,13-20,24,27H,4-6,11-12,21-22H2,1-3H3,(H,37,41)
InChIKeyIUJBBRKUOHFPIQ-UHFFFAOYSA-N
XLogP6.08
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.74
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3-chlorophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-cyclohexylpropanamide
CID 133261671
(2S)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 100508003
(2S)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 100508041
2-[(3-bromophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-cyclohexylpropanamide
CID 133175022
2-[[2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132637694
(2R)-2-[(3-methoxyphenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-propylpropanamide
CID 100518258
2-[benzyl-[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 132629144
(2R)-N-[(2S)-butan-2-yl]-2-[(3-methoxyphenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]propanamide
CID 100602332
(2S)-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 100509659
(2S)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]propanamide
CID 100508114
(2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 125054764
2-[(4-chlorophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-cyclopentylpropanamide
CID 132641640

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]propanamide?
The IUPAC name of N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]propanamide (CID 132642816) is N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]propanamide.
What is the SMILES notation for N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]propanamide?
The canonical SMILES for N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]propanamide is COc1cccc(CN(C(=O)CN(c2cccc(C(F)(F)F)c2)S(=O)(=O)c2ccc(C)cc2)C(C)C(=O)NC2CCCCC2)c1.
What is the InChIKey of N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]propanamide?
The InChIKey is IUJBBRKUOHFPIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38F3N3O5S/c1-23-15-17-30(18-16-23)45(42,43)39(28-13-8-10-26(20-28)33(34,35)36)22-31(40)38(21-25-9-7-14-29(19-25)44-3)24(2)32(41)37-27-11-5-4-6-12-27/h7-10,13-20,24,27H,4-6,11-12,21-22H2,1-3H3,(H,37,41).
What are the key properties of N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]propanamide?
N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]propanamide has a molecular weight of 645.74 g/mol, XLogP of 6.08, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]propanamide is sourced from PubChem (CID 132642816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).