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

C27H35F3N4O4S — CID 11692637

IUPAC(2S)-N-[(2S)-1-(4-aminobutylamino)-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)NCCCCN)cc1
InChIInChI=1S/C27H35F3N4O4S/c1-19-10-12-20(13-11-19)17-23(25(35)32-15-4-3-14-31)33-26(36)24-9-2-5-16-34(24)39(37,38)22-8-6-7-21(18-22)27(28,29)30/h6-8,10-13,18,23-24H,2-5,9,14-17,31H2,1H3,(H,32,35)(H,33,36)/t23-,24-/m0/s1
InChIKeyFAJNZJMGJZOOTF-ZEQRLZLVSA-N
MW568.66 g/mol
LogP3.14
Rot. Bonds11

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

(2S)-N-[(2S)-1-(4-aminobutylamino)-3-(4-methylphenyl)-1-oxopropan-2-yl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-2-carboxamide (PubChem CID 11692637) has the molecular formula C27H35F3N4O4S and a molecular weight of 568.66 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-(4-aminobutylamino)-3-(4-methylphenyl)-1-oxopropan-2-yl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-(4-aminobutylamino)-3-(4-methylphenyl)-1-oxopropan-2-yl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-2-carboxamide
PubChem CID11692637
Molecular FormulaC27H35F3N4O4S
Molecular Weight568.66 g/mol
Exact Mass568.23
IUPAC Name(2S)-N-[(2S)-1-(4-aminobutylamino)-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)NCCCCN)cc1
InChIInChI=1S/C27H35F3N4O4S/c1-19-10-12-20(13-11-19)17-23(25(35)32-15-4-3-14-31)33-26(36)24-9-2-5-16-34(24)39(37,38)22-8-6-7-21(18-22)27(28,29)30/h6-8,10-13,18,23-24H,2-5,9,14-17,31H2,1H3,(H,32,35)(H,33,36)/t23-,24-/m0/s1
InChIKeyFAJNZJMGJZOOTF-ZEQRLZLVSA-N
XLogP3.14
TPSA121.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.66
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-(4-aminobutylamino)-3-(4-methylphenyl)-1-oxopropan-2-yl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-2-carboxamide?
The IUPAC name of (2S)-N-[(2S)-1-(4-aminobutylamino)-3-(4-methylphenyl)-1-oxopropan-2-yl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-2-carboxamide (CID 11692637) is (2S)-N-[(2S)-1-(4-aminobutylamino)-3-(4-methylphenyl)-1-oxopropan-2-yl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(2S)-1-(4-aminobutylamino)-3-(4-methylphenyl)-1-oxopropan-2-yl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(2S)-1-(4-aminobutylamino)-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)NCCCCN)cc1.
What is the InChIKey of (2S)-N-[(2S)-1-(4-aminobutylamino)-3-(4-methylphenyl)-1-oxopropan-2-yl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-2-carboxamide?
The InChIKey is FAJNZJMGJZOOTF-ZEQRLZLVSA-N. The full InChI is InChI=1S/C27H35F3N4O4S/c1-19-10-12-20(13-11-19)17-23(25(35)32-15-4-3-14-31)33-26(36)24-9-2-5-16-34(24)39(37,38)22-8-6-7-21(18-22)27(28,29)30/h6-8,10-13,18,23-24H,2-5,9,14-17,31H2,1H3,(H,32,35)(H,33,36)/t23-,24-/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-(4-aminobutylamino)-3-(4-methylphenyl)-1-oxopropan-2-yl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-2-carboxamide?
(2S)-N-[(2S)-1-(4-aminobutylamino)-3-(4-methylphenyl)-1-oxopropan-2-yl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-2-carboxamide has a molecular weight of 568.66 g/mol, XLogP of 3.14, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-(4-aminobutylamino)-3-(4-methylphenyl)-1-oxopropan-2-yl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-2-carboxamide is sourced from PubChem (CID 11692637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).