N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-4-(4-fluoro-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]butanamide

C26H33F2N3O4S — CID 133198701

IUPACN-[1-(cyclopentylamino)-1-oxopropan-2-yl]-4-(4-fluoro-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]butanamide
SMILESCC(C(=O)NC1CCCC1)N(Cc1ccccc1F)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O
InChIInChI=1S/C26H33F2N3O4S/c1-19(26(33)29-22-9-4-5-10-22)30(18-20-8-3-6-11-24(20)28)25(32)12-7-17-31(36(2,34)35)23-15-13-21(27)14-16-23/h3,6,8,11,13-16,19,22H,4-5,7,9-10,12,17-18H2,1-2H3,(H,29,33)
InChIKeyQYGJZZUHACTONB-UHFFFAOYSA-N
MW521.63 g/mol
LogP3.99
Rot. Bonds11

About N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-4-(4-fluoro-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]butanamide

N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-4-(4-fluoro-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]butanamide (PubChem CID 133198701) has the molecular formula C26H33F2N3O4S and a molecular weight of 521.63 g/mol. Its IUPAC name is N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-4-(4-fluoro-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]butanamide.

Molecular Properties

Compound NameN-[1-(cyclopentylamino)-1-oxopropan-2-yl]-4-(4-fluoro-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]butanamide
PubChem CID133198701
Molecular FormulaC26H33F2N3O4S
Molecular Weight521.63 g/mol
Exact Mass521.22
IUPAC NameN-[1-(cyclopentylamino)-1-oxopropan-2-yl]-4-(4-fluoro-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]butanamide
SMILESCC(C(=O)NC1CCCC1)N(Cc1ccccc1F)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O
InChIInChI=1S/C26H33F2N3O4S/c1-19(26(33)29-22-9-4-5-10-22)30(18-20-8-3-6-11-24(20)28)25(32)12-7-17-31(36(2,34)35)23-15-13-21(27)14-16-23/h3,6,8,11,13-16,19,22H,4-5,7,9-10,12,17-18H2,1-2H3,(H,29,33)
InChIKeyQYGJZZUHACTONB-UHFFFAOYSA-N
XLogP3.99
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.63
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]butanamide
CID 125092222
N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(2-fluoro-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]butanamide
CID 100559039
4-(3-chloro-N-methylsulfonylanilino)-N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(2-fluorophenyl)methyl]butanamide
CID 100558701
N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-fluorophenyl)methyl]-4-(N-methylsulfonylanilino)butanamide
CID 133248775
N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(2-fluorophenyl)methyl]-4-(3-methoxy-N-methylsulfonylanilino)butanamide
CID 100558929
N-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(4-fluorophenyl)methyl]-4-(4-methyl-N-methylsulfonylanilino)butanamide
CID 125056745
N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide
CID 100505011
4-(4-chloro-N-methylsulfonylanilino)-N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-fluorophenyl)methyl]butanamide
CID 125090004
N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(4-methyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]butanamide
CID 132623162
N-[(4-bromophenyl)methyl]-N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide
CID 133196398
(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

Frequently Asked Questions

What is the IUPAC name of N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-4-(4-fluoro-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]butanamide?
The IUPAC name of N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-4-(4-fluoro-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]butanamide (CID 133198701) is N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-4-(4-fluoro-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]butanamide.
What is the SMILES notation for N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-4-(4-fluoro-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]butanamide?
The canonical SMILES for N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-4-(4-fluoro-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]butanamide is CC(C(=O)NC1CCCC1)N(Cc1ccccc1F)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O.
What is the InChIKey of N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-4-(4-fluoro-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]butanamide?
The InChIKey is QYGJZZUHACTONB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33F2N3O4S/c1-19(26(33)29-22-9-4-5-10-22)30(18-20-8-3-6-11-24(20)28)25(32)12-7-17-31(36(2,34)35)23-15-13-21(27)14-16-23/h3,6,8,11,13-16,19,22H,4-5,7,9-10,12,17-18H2,1-2H3,(H,29,33).
What are the key properties of N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-4-(4-fluoro-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]butanamide?
N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-4-(4-fluoro-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]butanamide has a molecular weight of 521.63 g/mol, XLogP of 3.99, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-4-(4-fluoro-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]butanamide is sourced from PubChem (CID 133198701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).