2-chloro-N-cyclopropyl-4-[4-[1-[(2S)-3,3,3-trifluoro-2-phenylpropanoyl]piperidin-4-yl]butoxy]benzamide

C28H32ClF3N2O3 — CID 134427175

IUPAC2-chloro-N-cyclopropyl-4-[4-[1-[(2S)-3,3,3-trifluoro-2-phenylpropanoyl]piperidin-4-yl]butoxy]benzamide
SMILESO=C(NC1CC1)c1ccc(OCCCCC2CCN(C(=O)[C@H](c3ccccc3)C(F)(F)F)CC2)cc1Cl
InChIInChI=1S/C28H32ClF3N2O3/c29-24-18-22(11-12-23(24)26(35)33-21-9-10-21)37-17-5-4-6-19-13-15-34(16-14-19)27(36)25(28(30,31)32)20-7-2-1-3-8-20/h1-3,7-8,11-12,18-19,21,25H,4-6,9-10,13-17H2,(H,33,35)/t25-/m0/s1
InChIKeyHISUKFAFKNOMOQ-VWLOTQADSA-N
MW537.02 g/mol
LogP6.37
Rot. Bonds10

About 2-chloro-N-cyclopropyl-4-[4-[1-[(2S)-3,3,3-trifluoro-2-phenylpropanoyl]piperidin-4-yl]butoxy]benzamide

2-chloro-N-cyclopropyl-4-[4-[1-[(2S)-3,3,3-trifluoro-2-phenylpropanoyl]piperidin-4-yl]butoxy]benzamide (PubChem CID 134427175) has the molecular formula C28H32ClF3N2O3 and a molecular weight of 537.02 g/mol. Its IUPAC name is 2-chloro-N-cyclopropyl-4-[4-[1-[(2S)-3,3,3-trifluoro-2-phenylpropanoyl]piperidin-4-yl]butoxy]benzamide.

Molecular Properties

Compound Name2-chloro-N-cyclopropyl-4-[4-[1-[(2S)-3,3,3-trifluoro-2-phenylpropanoyl]piperidin-4-yl]butoxy]benzamide
PubChem CID134427175
Molecular FormulaC28H32ClF3N2O3
Molecular Weight537.02 g/mol
Exact Mass536.21
IUPAC Name2-chloro-N-cyclopropyl-4-[4-[1-[(2S)-3,3,3-trifluoro-2-phenylpropanoyl]piperidin-4-yl]butoxy]benzamide
SMILESO=C(NC1CC1)c1ccc(OCCCCC2CCN(C(=O)[C@H](c3ccccc3)C(F)(F)F)CC2)cc1Cl
InChIInChI=1S/C28H32ClF3N2O3/c29-24-18-22(11-12-23(24)26(35)33-21-9-10-21)37-17-5-4-6-19-13-15-34(16-14-19)27(36)25(28(30,31)32)20-7-2-1-3-8-20/h1-3,7-8,11-12,18-19,21,25H,4-6,9-10,13-17H2,(H,33,35)/t25-/m0/s1
InChIKeyHISUKFAFKNOMOQ-VWLOTQADSA-N
XLogP6.37
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.02
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-chloro-N-cyclopropyl-4-[4-[1-[(2S)-3,3,3-trifluoro-2-phenylpropanoyl]piperidin-4-yl]butoxy]benzamide?
The IUPAC name of 2-chloro-N-cyclopropyl-4-[4-[1-[(2S)-3,3,3-trifluoro-2-phenylpropanoyl]piperidin-4-yl]butoxy]benzamide (CID 134427175) is 2-chloro-N-cyclopropyl-4-[4-[1-[(2S)-3,3,3-trifluoro-2-phenylpropanoyl]piperidin-4-yl]butoxy]benzamide.
What is the SMILES notation for 2-chloro-N-cyclopropyl-4-[4-[1-[(2S)-3,3,3-trifluoro-2-phenylpropanoyl]piperidin-4-yl]butoxy]benzamide?
The canonical SMILES for 2-chloro-N-cyclopropyl-4-[4-[1-[(2S)-3,3,3-trifluoro-2-phenylpropanoyl]piperidin-4-yl]butoxy]benzamide is O=C(NC1CC1)c1ccc(OCCCCC2CCN(C(=O)[C@H](c3ccccc3)C(F)(F)F)CC2)cc1Cl.
What is the InChIKey of 2-chloro-N-cyclopropyl-4-[4-[1-[(2S)-3,3,3-trifluoro-2-phenylpropanoyl]piperidin-4-yl]butoxy]benzamide?
The InChIKey is HISUKFAFKNOMOQ-VWLOTQADSA-N. The full InChI is InChI=1S/C28H32ClF3N2O3/c29-24-18-22(11-12-23(24)26(35)33-21-9-10-21)37-17-5-4-6-19-13-15-34(16-14-19)27(36)25(28(30,31)32)20-7-2-1-3-8-20/h1-3,7-8,11-12,18-19,21,25H,4-6,9-10,13-17H2,(H,33,35)/t25-/m0/s1.
What are the key properties of 2-chloro-N-cyclopropyl-4-[4-[1-[(2S)-3,3,3-trifluoro-2-phenylpropanoyl]piperidin-4-yl]butoxy]benzamide?
2-chloro-N-cyclopropyl-4-[4-[1-[(2S)-3,3,3-trifluoro-2-phenylpropanoyl]piperidin-4-yl]butoxy]benzamide has a molecular weight of 537.02 g/mol, XLogP of 6.37, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-cyclopropyl-4-[4-[1-[(2S)-3,3,3-trifluoro-2-phenylpropanoyl]piperidin-4-yl]butoxy]benzamide is sourced from PubChem (CID 134427175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).