(2S)-N-[(2S)-1-(cyclohexylmethylamino)-3-(4-methylphenyl)-1-oxopropan-2-yl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-2-carboxamide

C30H38F3N3O4S — CID 11519956

IUPAC(2S)-N-[(2S)-1-(cyclohexylmethylamino)-3-(4-methylphenyl)-1-oxopropan-2-yl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-2-carboxamide
SMILESCc1ccc(C[C@H](NC(=O)[C@@H]2CCCCN2S(=O)(=O)c2cccc(C(F)(F)F)c2)C(=O)NCC2CCCCC2)cc1
InChIInChI=1S/C30H38F3N3O4S/c1-21-13-15-22(16-14-21)18-26(28(37)34-20-23-8-3-2-4-9-23)35-29(38)27-12-5-6-17-36(27)41(39,40)25-11-7-10-24(19-25)30(31,32)33/h7,10-11,13-16,19,23,26-27H,2-6,8-9,12,17-18,20H2,1H3,(H,34,37)(H,35,38)/t26-,27-/m0/s1
InChIKeyUYVNSGKRNZVJGS-SVBPBHIXSA-N
MW593.71 g/mol
LogP4.98
Rot. Bonds9

About (2S)-N-[(2S)-1-(cyclohexylmethylamino)-3-(4-methylphenyl)-1-oxopropan-2-yl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-2-carboxamide

(2S)-N-[(2S)-1-(cyclohexylmethylamino)-3-(4-methylphenyl)-1-oxopropan-2-yl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-2-carboxamide (PubChem CID 11519956) has the molecular formula C30H38F3N3O4S and a molecular weight of 593.71 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-(cyclohexylmethylamino)-3-(4-methylphenyl)-1-oxopropan-2-yl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-(cyclohexylmethylamino)-3-(4-methylphenyl)-1-oxopropan-2-yl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-2-carboxamide
PubChem CID11519956
Molecular FormulaC30H38F3N3O4S
Molecular Weight593.71 g/mol
Exact Mass593.25
IUPAC Name(2S)-N-[(2S)-1-(cyclohexylmethylamino)-3-(4-methylphenyl)-1-oxopropan-2-yl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-2-carboxamide
SMILESCc1ccc(C[C@H](NC(=O)[C@@H]2CCCCN2S(=O)(=O)c2cccc(C(F)(F)F)c2)C(=O)NCC2CCCCC2)cc1
InChIInChI=1S/C30H38F3N3O4S/c1-21-13-15-22(16-14-21)18-26(28(37)34-20-23-8-3-2-4-9-23)35-29(38)27-12-5-6-17-36(27)41(39,40)25-11-7-10-24(19-25)30(31,32)33/h7,10-11,13-16,19,23,26-27H,2-6,8-9,12,17-18,20H2,1H3,(H,34,37)(H,35,38)/t26-,27-/m0/s1
InChIKeyUYVNSGKRNZVJGS-SVBPBHIXSA-N
XLogP4.98
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.71
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-(cyclohexylmethylamino)-3-(4-methylphenyl)-1-oxopropan-2-yl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-2-carboxamide?
The IUPAC name of (2S)-N-[(2S)-1-(cyclohexylmethylamino)-3-(4-methylphenyl)-1-oxopropan-2-yl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-2-carboxamide (CID 11519956) is (2S)-N-[(2S)-1-(cyclohexylmethylamino)-3-(4-methylphenyl)-1-oxopropan-2-yl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(2S)-1-(cyclohexylmethylamino)-3-(4-methylphenyl)-1-oxopropan-2-yl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(2S)-1-(cyclohexylmethylamino)-3-(4-methylphenyl)-1-oxopropan-2-yl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-2-carboxamide is Cc1ccc(C[C@H](NC(=O)[C@@H]2CCCCN2S(=O)(=O)c2cccc(C(F)(F)F)c2)C(=O)NCC2CCCCC2)cc1.
What is the InChIKey of (2S)-N-[(2S)-1-(cyclohexylmethylamino)-3-(4-methylphenyl)-1-oxopropan-2-yl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-2-carboxamide?
The InChIKey is UYVNSGKRNZVJGS-SVBPBHIXSA-N. The full InChI is InChI=1S/C30H38F3N3O4S/c1-21-13-15-22(16-14-21)18-26(28(37)34-20-23-8-3-2-4-9-23)35-29(38)27-12-5-6-17-36(27)41(39,40)25-11-7-10-24(19-25)30(31,32)33/h7,10-11,13-16,19,23,26-27H,2-6,8-9,12,17-18,20H2,1H3,(H,34,37)(H,35,38)/t26-,27-/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-(cyclohexylmethylamino)-3-(4-methylphenyl)-1-oxopropan-2-yl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-2-carboxamide?
(2S)-N-[(2S)-1-(cyclohexylmethylamino)-3-(4-methylphenyl)-1-oxopropan-2-yl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-2-carboxamide has a molecular weight of 593.71 g/mol, XLogP of 4.98, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-(cyclohexylmethylamino)-3-(4-methylphenyl)-1-oxopropan-2-yl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-2-carboxamide is sourced from PubChem (CID 11519956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).