(3S)-1-[2-[2,5-bis(trifluoromethyl)phenyl]acetyl]piperidine-3-carboxamide

C16H16F6N2O2 — CID 172675211

IUPAC(3S)-1-[2-[2,5-bis(trifluoromethyl)phenyl]acetyl]piperidine-3-carboxamide
SMILESNC(=O)[C@H]1CCCN(C(=O)Cc2cc(C(F)(F)F)ccc2C(F)(F)F)C1
InChIInChI=1S/C16H16F6N2O2/c17-15(18,19)11-3-4-12(16(20,21)22)10(6-11)7-13(25)24-5-1-2-9(8-24)14(23)26/h3-4,6,9H,1-2,5,7-8H2,(H2,23,26)/t9-/m0/s1
InChIKeySTXHBHXJQBAUQV-VIFPVBQESA-N
MW382.30 g/mol
LogP2.99
Rot. Bonds3

About (3S)-1-[2-[2,5-bis(trifluoromethyl)phenyl]acetyl]piperidine-3-carboxamide

(3S)-1-[2-[2,5-bis(trifluoromethyl)phenyl]acetyl]piperidine-3-carboxamide (PubChem CID 172675211) has the molecular formula C16H16F6N2O2 and a molecular weight of 382.30 g/mol. Its IUPAC name is (3S)-1-[2-[2,5-bis(trifluoromethyl)phenyl]acetyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[2-[2,5-bis(trifluoromethyl)phenyl]acetyl]piperidine-3-carboxamide
PubChem CID172675211
Molecular FormulaC16H16F6N2O2
Molecular Weight382.30 g/mol
Exact Mass382.11
IUPAC Name(3S)-1-[2-[2,5-bis(trifluoromethyl)phenyl]acetyl]piperidine-3-carboxamide
SMILESNC(=O)[C@H]1CCCN(C(=O)Cc2cc(C(F)(F)F)ccc2C(F)(F)F)C1
InChIInChI=1S/C16H16F6N2O2/c17-15(18,19)11-3-4-12(16(20,21)22)10(6-11)7-13(25)24-5-1-2-9(8-24)14(23)26/h3-4,6,9H,1-2,5,7-8H2,(H2,23,26)/t9-/m0/s1
InChIKeySTXHBHXJQBAUQV-VIFPVBQESA-N
XLogP2.99
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.30
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-(4-Phenylphenyl)acetyl]piperidine-4-carboxamide
CID 4450219
(S)-N-(3,5-bis(trifluoromethyl)benzyl)-2-(4-fluorophenyl)-5-(piperidin-1-yl)pentanamide
CID 11843945
6-oxo-1-[3-(2-oxo-1-pyrrolidinyl)propyl]-N-{2-[4-(trifluoromethyl)phenyl]ethyl}-3-piperidinecarboxamide
CID 23723258
4-Oxo-4-{3-[4-(trifluoromethyl)benzoyl]-1-piperidinyl}butanamide
CID 23723346
(4S,5S)-5-(aminomethyl)-4-(2,5-difluorophenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-2-one
CID 90654725
(4S,5S)-5-(aminomethyl)-4-(2,5-difluorophenyl)-1-(2-phenylethyl)piperidin-2-one
CID 90654729
US11787798, Example 16
CID 156864325
US11787798, Example 18
CID 166026893
2-Piperidinone, 3-phenyl-4-(4-(trifluoromethyl)phenyl)-, trans-
CID 3065197
1-cyclopropyl-6-oxo-N-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidine-3-carboxamide
CID 24790510
N~3~-acetyl-N~1~-methyl-N~1~-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}-4-piperidinyl)methyl]-beta-alaninamide
CID 23723518
6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]-N-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidine-3-carboxamide
CID 23723737

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-[2,5-bis(trifluoromethyl)phenyl]acetyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-[2-[2,5-bis(trifluoromethyl)phenyl]acetyl]piperidine-3-carboxamide (CID 172675211) is (3S)-1-[2-[2,5-bis(trifluoromethyl)phenyl]acetyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[2-[2,5-bis(trifluoromethyl)phenyl]acetyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-[2-[2,5-bis(trifluoromethyl)phenyl]acetyl]piperidine-3-carboxamide is NC(=O)[C@H]1CCCN(C(=O)Cc2cc(C(F)(F)F)ccc2C(F)(F)F)C1.
What is the InChIKey of (3S)-1-[2-[2,5-bis(trifluoromethyl)phenyl]acetyl]piperidine-3-carboxamide?
The InChIKey is STXHBHXJQBAUQV-VIFPVBQESA-N. The full InChI is InChI=1S/C16H16F6N2O2/c17-15(18,19)11-3-4-12(16(20,21)22)10(6-11)7-13(25)24-5-1-2-9(8-24)14(23)26/h3-4,6,9H,1-2,5,7-8H2,(H2,23,26)/t9-/m0/s1.
What are the key properties of (3S)-1-[2-[2,5-bis(trifluoromethyl)phenyl]acetyl]piperidine-3-carboxamide?
(3S)-1-[2-[2,5-bis(trifluoromethyl)phenyl]acetyl]piperidine-3-carboxamide has a molecular weight of 382.30 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-[2,5-bis(trifluoromethyl)phenyl]acetyl]piperidine-3-carboxamide is sourced from PubChem (CID 172675211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).