N-cyclohexyl-2-[(2-fluorophenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]propanamide

C28H38FN3O4S — CID 133174890

IUPACN-cyclohexyl-2-[(2-fluorophenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]propanamide
SMILESCC(C)c1ccccc1N(CC(=O)N(Cc1ccccc1F)C(C)C(=O)NC1CCCCC1)S(C)(=O)=O
InChIInChI=1S/C28H38FN3O4S/c1-20(2)24-15-9-11-17-26(24)32(37(4,35)36)19-27(33)31(18-22-12-8-10-16-25(22)29)21(3)28(34)30-23-13-6-5-7-14-23/h8-12,15-17,20-21,23H,5-7,13-14,18-19H2,1-4H3,(H,30,34)
InChIKeyOMLWLUVJRVHAEF-UHFFFAOYSA-N
MW531.69 g/mol
LogP4.58
Rot. Bonds10

About N-cyclohexyl-2-[(2-fluorophenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]propanamide

N-cyclohexyl-2-[(2-fluorophenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]propanamide (PubChem CID 133174890) has the molecular formula C28H38FN3O4S and a molecular weight of 531.69 g/mol. Its IUPAC name is N-cyclohexyl-2-[(2-fluorophenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]propanamide.

Molecular Properties

Compound NameN-cyclohexyl-2-[(2-fluorophenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]propanamide
PubChem CID133174890
Molecular FormulaC28H38FN3O4S
Molecular Weight531.69 g/mol
Exact Mass531.26
IUPAC NameN-cyclohexyl-2-[(2-fluorophenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]propanamide
SMILESCC(C)c1ccccc1N(CC(=O)N(Cc1ccccc1F)C(C)C(=O)NC1CCCCC1)S(C)(=O)=O
InChIInChI=1S/C28H38FN3O4S/c1-20(2)24-15-9-11-17-26(24)32(37(4,35)36)19-27(33)31(18-22-12-8-10-16-25(22)29)21(3)28(34)30-23-13-6-5-7-14-23/h8-12,15-17,20-21,23H,5-7,13-14,18-19H2,1-4H3,(H,30,34)
InChIKeyOMLWLUVJRVHAEF-UHFFFAOYSA-N
XLogP4.58
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.69
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-cyclohexyl-2-[[2-(2-ethyl-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
CID 133174754
(2R)-2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 100556281
2-[benzyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 132621096
2-[(2-fluorophenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 133194435
2-[(2-chlorophenyl)methyl-[2-(2-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 132622658
2-[(4-chlorophenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 132626608
(2R)-N-cyclohexyl-2-[[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
CID 100557088
N-cyclopentyl-2-[[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
CID 133198665
(2R)-2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 100555927
(2R)-N-cyclopentyl-2-[(2-fluorophenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 125083880
2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 133198591
(2S)-N-cyclohexyl-2-[[2-(2-fluorophenyl)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
CID 100559703

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[(2-fluorophenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]propanamide?
The IUPAC name of N-cyclohexyl-2-[(2-fluorophenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]propanamide (CID 133174890) is N-cyclohexyl-2-[(2-fluorophenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]propanamide.
What is the SMILES notation for N-cyclohexyl-2-[(2-fluorophenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]propanamide?
The canonical SMILES for N-cyclohexyl-2-[(2-fluorophenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]propanamide is CC(C)c1ccccc1N(CC(=O)N(Cc1ccccc1F)C(C)C(=O)NC1CCCCC1)S(C)(=O)=O.
What is the InChIKey of N-cyclohexyl-2-[(2-fluorophenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]propanamide?
The InChIKey is OMLWLUVJRVHAEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38FN3O4S/c1-20(2)24-15-9-11-17-26(24)32(37(4,35)36)19-27(33)31(18-22-12-8-10-16-25(22)29)21(3)28(34)30-23-13-6-5-7-14-23/h8-12,15-17,20-21,23H,5-7,13-14,18-19H2,1-4H3,(H,30,34).
What are the key properties of N-cyclohexyl-2-[(2-fluorophenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]propanamide?
N-cyclohexyl-2-[(2-fluorophenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]propanamide has a molecular weight of 531.69 g/mol, XLogP of 4.58, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-[(2-fluorophenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]propanamide is sourced from PubChem (CID 133174890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).