(2S)-N-(1-benzylpiperidin-4-yl)-2-[(2-phenylacetyl)amino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide

C28H34F3N3O3S — CID 87698826

IUPAC(2S)-N-(1-benzylpiperidin-4-yl)-2-[(2-phenylacetyl)amino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide
SMILESO=C(Cc1ccccc1)N[C@@H](CCCSCC(=O)C(F)(F)F)C(=O)NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C28H34F3N3O3S/c29-28(30,31)25(35)20-38-17-7-12-24(33-26(36)18-21-8-3-1-4-9-21)27(37)32-23-13-15-34(16-14-23)19-22-10-5-2-6-11-22/h1-6,8-11,23-24H,7,12-20H2,(H,32,37)(H,33,36)/t24-/m0/s1
InChIKeyDOBOFPSZSCYZNJ-DEOSSOPVSA-N
MW549.66 g/mol
LogP4.14
Rot. Bonds13

About (2S)-N-(1-benzylpiperidin-4-yl)-2-[(2-phenylacetyl)amino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide

(2S)-N-(1-benzylpiperidin-4-yl)-2-[(2-phenylacetyl)amino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide (PubChem CID 87698826) has the molecular formula C28H34F3N3O3S and a molecular weight of 549.66 g/mol. Its IUPAC name is (2S)-N-(1-benzylpiperidin-4-yl)-2-[(2-phenylacetyl)amino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide.

Molecular Properties

Compound Name(2S)-N-(1-benzylpiperidin-4-yl)-2-[(2-phenylacetyl)amino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide
PubChem CID87698826
Molecular FormulaC28H34F3N3O3S
Molecular Weight549.66 g/mol
Exact Mass549.23
IUPAC Name(2S)-N-(1-benzylpiperidin-4-yl)-2-[(2-phenylacetyl)amino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide
SMILESO=C(Cc1ccccc1)N[C@@H](CCCSCC(=O)C(F)(F)F)C(=O)NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C28H34F3N3O3S/c29-28(30,31)25(35)20-38-17-7-12-24(33-26(36)18-21-8-3-1-4-9-21)27(37)32-23-13-15-34(16-14-23)19-22-10-5-2-6-11-22/h1-6,8-11,23-24H,7,12-20H2,(H,32,37)(H,33,36)/t24-/m0/s1
InChIKeyDOBOFPSZSCYZNJ-DEOSSOPVSA-N
XLogP4.14
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.66
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-cyclopentyl-2-[(2-thiophen-3-ylacetyl)amino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide
CID 68942805
(2S)-N-(2-phenylacetyl)-2-[2-(3-phenylpyrrolidin-1-yl)ethylamino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide;2,2,2-trifluoroacetic acid
CID 173123490
(2S)-2-[(1-benzylpiperidin-4-yl)-(2-thiophen-3-ylacetyl)amino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide
CID 87629050
N-(1-benzylpiperidin-4-yl)-2-[2-(trifluoromethyl)phenyl]acetamide
CID 11793930
2-phenyl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetamide
CID 10948807
[4-[2-[(1-benzylpiperidin-4-yl)amino]-2-oxoethyl]phenyl] N-propan-2-ylcarbamate
CID 50906633
(2S)-2-[(1-benzylpiperidin-4-yl)-(2-methylsulfonylacetyl)amino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide;2,2,2-trifluoroacetic acid
CID 173123482
1-benzyl-N-[(2-naphthalen-2-ylsulfanylphenyl)methyl]piperidin-4-amine;bis(2,2,2-trifluoroacetic acid)
CID 162330287
1-(1-benzylpiperidin-4-yl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
CID 48953524
4-amino-N-(1-benzylpiperidin-4-yl)-2-methylbutanamide
CID 80541388
N-(1-benzylpiperidin-4-yl)-2-phenoxypropanamide
CID 3246759
N-(1-benzylpiperidin-4-yl)-2-[3-(trifluoromethyl)piperidin-1-yl]acetamide
CID 45281619

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1-benzylpiperidin-4-yl)-2-[(2-phenylacetyl)amino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide?
The IUPAC name of (2S)-N-(1-benzylpiperidin-4-yl)-2-[(2-phenylacetyl)amino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide (CID 87698826) is (2S)-N-(1-benzylpiperidin-4-yl)-2-[(2-phenylacetyl)amino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide.
What is the SMILES notation for (2S)-N-(1-benzylpiperidin-4-yl)-2-[(2-phenylacetyl)amino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide?
The canonical SMILES for (2S)-N-(1-benzylpiperidin-4-yl)-2-[(2-phenylacetyl)amino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide is O=C(Cc1ccccc1)N[C@@H](CCCSCC(=O)C(F)(F)F)C(=O)NC1CCN(Cc2ccccc2)CC1.
What is the InChIKey of (2S)-N-(1-benzylpiperidin-4-yl)-2-[(2-phenylacetyl)amino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide?
The InChIKey is DOBOFPSZSCYZNJ-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H34F3N3O3S/c29-28(30,31)25(35)20-38-17-7-12-24(33-26(36)18-21-8-3-1-4-9-21)27(37)32-23-13-15-34(16-14-23)19-22-10-5-2-6-11-22/h1-6,8-11,23-24H,7,12-20H2,(H,32,37)(H,33,36)/t24-/m0/s1.
What are the key properties of (2S)-N-(1-benzylpiperidin-4-yl)-2-[(2-phenylacetyl)amino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide?
(2S)-N-(1-benzylpiperidin-4-yl)-2-[(2-phenylacetyl)amino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide has a molecular weight of 549.66 g/mol, XLogP of 4.14, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1-benzylpiperidin-4-yl)-2-[(2-phenylacetyl)amino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide is sourced from PubChem (CID 87698826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).