(2R,3R)-1-butyl-2-(2-methoxyphenyl)-6-oxo-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]piperidine-3-carboxamide

C27H29F3N2O3 — CID 29336691

IUPAC(2R,3R)-1-butyl-2-(2-methoxyphenyl)-6-oxo-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]piperidine-3-carboxamide
SMILESCCCCN1C(=O)CC[C@@H](C(=O)NCC#Cc2cccc(C(F)(F)F)c2)[C@@H]1c1ccccc1OC
InChIInChI=1S/C27H29F3N2O3/c1-3-4-17-32-24(33)15-14-22(25(32)21-12-5-6-13-23(21)35-2)26(34)31-16-8-10-19-9-7-11-20(18-19)27(28,29)30/h5-7,9,11-13,18,22,25H,3-4,14-17H2,1-2H3,(H,31,34)/t22-,25+/m1/s1
InChIKeyIOZBPYASKSZNSB-RDGATRHJSA-N
MW486.53 g/mol
LogP4.96
Rot. Bonds7

About (2R,3R)-1-butyl-2-(2-methoxyphenyl)-6-oxo-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]piperidine-3-carboxamide

(2R,3R)-1-butyl-2-(2-methoxyphenyl)-6-oxo-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]piperidine-3-carboxamide (PubChem CID 29336691) has the molecular formula C27H29F3N2O3 and a molecular weight of 486.53 g/mol. Its IUPAC name is (2R,3R)-1-butyl-2-(2-methoxyphenyl)-6-oxo-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(2R,3R)-1-butyl-2-(2-methoxyphenyl)-6-oxo-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]piperidine-3-carboxamide
PubChem CID29336691
Molecular FormulaC27H29F3N2O3
Molecular Weight486.53 g/mol
Exact Mass486.21
IUPAC Name(2R,3R)-1-butyl-2-(2-methoxyphenyl)-6-oxo-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]piperidine-3-carboxamide
SMILESCCCCN1C(=O)CC[C@@H](C(=O)NCC#Cc2cccc(C(F)(F)F)c2)[C@@H]1c1ccccc1OC
InChIInChI=1S/C27H29F3N2O3/c1-3-4-17-32-24(33)15-14-22(25(32)21-12-5-6-13-23(21)35-2)26(34)31-16-8-10-19-9-7-11-20(18-19)27(28,29)30/h5-7,9,11-13,18,22,25H,3-4,14-17H2,1-2H3,(H,31,34)/t22-,25+/m1/s1
InChIKeyIOZBPYASKSZNSB-RDGATRHJSA-N
XLogP4.96
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.53
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-1-butyl-2-(2-methoxyphenyl)-6-oxo-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]piperidine-3-carboxamide?
The IUPAC name of (2R,3R)-1-butyl-2-(2-methoxyphenyl)-6-oxo-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]piperidine-3-carboxamide (CID 29336691) is (2R,3R)-1-butyl-2-(2-methoxyphenyl)-6-oxo-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]piperidine-3-carboxamide.
What is the SMILES notation for (2R,3R)-1-butyl-2-(2-methoxyphenyl)-6-oxo-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]piperidine-3-carboxamide?
The canonical SMILES for (2R,3R)-1-butyl-2-(2-methoxyphenyl)-6-oxo-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]piperidine-3-carboxamide is CCCCN1C(=O)CC[C@@H](C(=O)NCC#Cc2cccc(C(F)(F)F)c2)[C@@H]1c1ccccc1OC.
What is the InChIKey of (2R,3R)-1-butyl-2-(2-methoxyphenyl)-6-oxo-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]piperidine-3-carboxamide?
The InChIKey is IOZBPYASKSZNSB-RDGATRHJSA-N. The full InChI is InChI=1S/C27H29F3N2O3/c1-3-4-17-32-24(33)15-14-22(25(32)21-12-5-6-13-23(21)35-2)26(34)31-16-8-10-19-9-7-11-20(18-19)27(28,29)30/h5-7,9,11-13,18,22,25H,3-4,14-17H2,1-2H3,(H,31,34)/t22-,25+/m1/s1.
What are the key properties of (2R,3R)-1-butyl-2-(2-methoxyphenyl)-6-oxo-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]piperidine-3-carboxamide?
(2R,3R)-1-butyl-2-(2-methoxyphenyl)-6-oxo-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]piperidine-3-carboxamide has a molecular weight of 486.53 g/mol, XLogP of 4.96, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-1-butyl-2-(2-methoxyphenyl)-6-oxo-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]piperidine-3-carboxamide is sourced from PubChem (CID 29336691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).