N-[(2S)-5-[(1S,2S)-2-(4-fluorophenyl)cyclopropyl]-1-(4-methylsulfonylpiperazin-1-yl)-1-oxopentan-2-yl]-4-(4-methoxyphenyl)benzamide

C33H38FN3O5S — CID 161167727

IUPACN-[(2S)-5-[(1S,2S)-2-(4-fluorophenyl)cyclopropyl]-1-(4-methylsulfonylpiperazin-1-yl)-1-oxopentan-2-yl]-4-(4-methoxyphenyl)benzamide
SMILESCOc1ccc(-c2ccc(C(=O)N[C@@H](CCC[C@H]3C[C@@H]3c3ccc(F)cc3)C(=O)N3CCN(S(C)(=O)=O)CC3)cc2)cc1
InChIInChI=1S/C33H38FN3O5S/c1-42-29-16-12-24(13-17-29)23-6-8-26(9-7-23)32(38)35-31(33(39)36-18-20-37(21-19-36)43(2,40)41)5-3-4-27-22-30(27)25-10-14-28(34)15-11-25/h6-17,27,30-31H,3-5,18-22H2,1-2H3,(H,35,38)/t27-,30+,31-/m0/s1
InChIKeyCDKXVAZLXHZQAR-XTHXZNCLSA-N
MW607.75 g/mol
LogP4.68
Rot. Bonds11

About N-[(2S)-5-[(1S,2S)-2-(4-fluorophenyl)cyclopropyl]-1-(4-methylsulfonylpiperazin-1-yl)-1-oxopentan-2-yl]-4-(4-methoxyphenyl)benzamide

N-[(2S)-5-[(1S,2S)-2-(4-fluorophenyl)cyclopropyl]-1-(4-methylsulfonylpiperazin-1-yl)-1-oxopentan-2-yl]-4-(4-methoxyphenyl)benzamide (PubChem CID 161167727) has the molecular formula C33H38FN3O5S and a molecular weight of 607.75 g/mol. Its IUPAC name is N-[(2S)-5-[(1S,2S)-2-(4-fluorophenyl)cyclopropyl]-1-(4-methylsulfonylpiperazin-1-yl)-1-oxopentan-2-yl]-4-(4-methoxyphenyl)benzamide.

Molecular Properties

Compound NameN-[(2S)-5-[(1S,2S)-2-(4-fluorophenyl)cyclopropyl]-1-(4-methylsulfonylpiperazin-1-yl)-1-oxopentan-2-yl]-4-(4-methoxyphenyl)benzamide
PubChem CID161167727
Molecular FormulaC33H38FN3O5S
Molecular Weight607.75 g/mol
Exact Mass607.25
IUPAC NameN-[(2S)-5-[(1S,2S)-2-(4-fluorophenyl)cyclopropyl]-1-(4-methylsulfonylpiperazin-1-yl)-1-oxopentan-2-yl]-4-(4-methoxyphenyl)benzamide
SMILESCOc1ccc(-c2ccc(C(=O)N[C@@H](CCC[C@H]3C[C@@H]3c3ccc(F)cc3)C(=O)N3CCN(S(C)(=O)=O)CC3)cc2)cc1
InChIInChI=1S/C33H38FN3O5S/c1-42-29-16-12-24(13-17-29)23-6-8-26(9-7-23)32(38)35-31(33(39)36-18-20-37(21-19-36)43(2,40)41)5-3-4-27-22-30(27)25-10-14-28(34)15-11-25/h6-17,27,30-31H,3-5,18-22H2,1-2H3,(H,35,38)/t27-,30+,31-/m0/s1
InChIKeyCDKXVAZLXHZQAR-XTHXZNCLSA-N
XLogP4.68
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.75
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-fluoro-N-[(2S)-7-[(2R)-2-(4-methylphenyl)cyclopropyl]-1-(4-methylsulfonylpiperazin-1-yl)-1-oxoheptan-2-yl]benzamide
CID 159046194
4-fluoro-N-[(2S)-7-[(2R)-2-(4-methoxyphenyl)cyclopropyl]-1-oxo-1-piperidin-1-ylheptan-2-yl]benzamide
CID 158741301
N-[(2S)-5-[(1S,2S)-2-(4-fluorophenyl)cyclopropyl]-1-(4-methylsulfonyl-3-oxopiperazin-1-yl)-1-oxopentan-2-yl]-6-methoxynaphthalene-2-carboxamide
CID 162096478
N-[(2S)-5-[(1S,2S)-2-(4-fluorophenyl)cyclopropyl]-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-4-phenylbenzamide
CID 162155190
N-[(2S)-6-[[(2S)-2-(4-methoxyphenyl)cyclopropyl]amino]-1-(4-methylsulfonylpiperazin-1-yl)-1-oxohexan-2-yl]-4-phenylbenzamide
CID 129125107
N-[(2S)-5-[(1R,2R)-2-(4-fluorophenyl)cyclopropyl]-1-(4-methyl-3-oxopiperazin-1-yl)-1-oxopentan-2-yl]-4-phenylbenzamide
CID 147743921
4-fluoro-N-[5-hydroxy-1-(4-methylsulfonylpiperazin-1-yl)-1-oxopentan-2-yl]benzamide
CID 123723921
3,4-dichloro-N-[(2S)-7-[(1R,2R)-2-(4-methylphenyl)cyclopropyl]-1-(4-methylsulfonylpiperazin-1-yl)-1-oxoheptan-2-yl]benzamide
CID 159527879
N-[(2S)-4-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-(4-methylsulfonylpiperazin-1-yl)-1-oxobutan-2-yl]-4-(4-methylsulfonylphenyl)benzamide
CID 122460419
N-[(2S)-1-(4-ethylpiperazin-1-yl)-7-[(2R)-2-(4-fluorophenyl)-1-methylcyclopropyl]-1-oxoheptan-2-yl]-4-fluorobenzamide;4-fluoro-N-[(2S)-7-[(2R)-2-(4-methoxyphenyl)cyclopropyl]-1-oxo-1-piperidin-1-ylheptan-2-yl]benzamide;4-fluoro-N-[(2S)-7-[(2R)-2-(4-methoxyphenyl)-1-methylcyclopropyl]-1-oxo-1-piperidin-1-ylheptan-2-yl]benzamide;4-fluoro-N-[(2S)-3-[3-[(2R)-2-(4-methoxyphenyl)-1-methylcyclopropyl]propoxy]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]benzamide
CID 161483732
N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-(4-methylsulfonylpiperazin-1-yl)-1-oxopentan-2-yl]-4-phenylbenzamide;N-[(2S)-5-hydroxy-1-(4-methylsulfonylpiperazin-1-yl)-1-oxopentan-2-yl]-4-phenylbenzamide;[(4S)-5-(4-methylsulfonylpiperazin-1-yl)-5-oxo-4-[(4-phenylbenzoyl)amino]pentyl] methanesulfonate;trans-(1R,2S)-2-(4-fluorophenyl)cyclopropan-1-amine
CID 159826305
4-fluoro-N-[(2S)-7-[(2R)-2-(4-fluorophenyl)cyclopropyl]-1-(4-methylpiperazin-1-yl)-1,6-dioxoheptan-2-yl]benzamide
CID 161043631

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-5-[(1S,2S)-2-(4-fluorophenyl)cyclopropyl]-1-(4-methylsulfonylpiperazin-1-yl)-1-oxopentan-2-yl]-4-(4-methoxyphenyl)benzamide?
The IUPAC name of N-[(2S)-5-[(1S,2S)-2-(4-fluorophenyl)cyclopropyl]-1-(4-methylsulfonylpiperazin-1-yl)-1-oxopentan-2-yl]-4-(4-methoxyphenyl)benzamide (CID 161167727) is N-[(2S)-5-[(1S,2S)-2-(4-fluorophenyl)cyclopropyl]-1-(4-methylsulfonylpiperazin-1-yl)-1-oxopentan-2-yl]-4-(4-methoxyphenyl)benzamide.
What is the SMILES notation for N-[(2S)-5-[(1S,2S)-2-(4-fluorophenyl)cyclopropyl]-1-(4-methylsulfonylpiperazin-1-yl)-1-oxopentan-2-yl]-4-(4-methoxyphenyl)benzamide?
The canonical SMILES for N-[(2S)-5-[(1S,2S)-2-(4-fluorophenyl)cyclopropyl]-1-(4-methylsulfonylpiperazin-1-yl)-1-oxopentan-2-yl]-4-(4-methoxyphenyl)benzamide is COc1ccc(-c2ccc(C(=O)N[C@@H](CCC[C@H]3C[C@@H]3c3ccc(F)cc3)C(=O)N3CCN(S(C)(=O)=O)CC3)cc2)cc1.
What is the InChIKey of N-[(2S)-5-[(1S,2S)-2-(4-fluorophenyl)cyclopropyl]-1-(4-methylsulfonylpiperazin-1-yl)-1-oxopentan-2-yl]-4-(4-methoxyphenyl)benzamide?
The InChIKey is CDKXVAZLXHZQAR-XTHXZNCLSA-N. The full InChI is InChI=1S/C33H38FN3O5S/c1-42-29-16-12-24(13-17-29)23-6-8-26(9-7-23)32(38)35-31(33(39)36-18-20-37(21-19-36)43(2,40)41)5-3-4-27-22-30(27)25-10-14-28(34)15-11-25/h6-17,27,30-31H,3-5,18-22H2,1-2H3,(H,35,38)/t27-,30+,31-/m0/s1.
What are the key properties of N-[(2S)-5-[(1S,2S)-2-(4-fluorophenyl)cyclopropyl]-1-(4-methylsulfonylpiperazin-1-yl)-1-oxopentan-2-yl]-4-(4-methoxyphenyl)benzamide?
N-[(2S)-5-[(1S,2S)-2-(4-fluorophenyl)cyclopropyl]-1-(4-methylsulfonylpiperazin-1-yl)-1-oxopentan-2-yl]-4-(4-methoxyphenyl)benzamide has a molecular weight of 607.75 g/mol, XLogP of 4.68, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-5-[(1S,2S)-2-(4-fluorophenyl)cyclopropyl]-1-(4-methylsulfonylpiperazin-1-yl)-1-oxopentan-2-yl]-4-(4-methoxyphenyl)benzamide is sourced from PubChem (CID 161167727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).