N-[2-(1-benzylpiperidin-4-yl)ethyl]-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxamide

C26H32ClF3N4O — CID 129105297

IUPACN-[2-(1-benzylpiperidin-4-yl)ethyl]-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxamide
SMILESO=C(NCCC1CCN(Cc2ccccc2)CC1)C1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C26H32ClF3N4O/c27-23-16-22(26(28,29)30)17-32-24(23)34-14-9-21(10-15-34)25(35)31-11-6-19-7-12-33(13-8-19)18-20-4-2-1-3-5-20/h1-5,16-17,19,21H,6-15,18H2,(H,31,35)
InChIKeyUCDAGGLRRYYIRU-UHFFFAOYSA-N
MW509.02 g/mol
LogP5.39
Rot. Bonds7

About N-[2-(1-benzylpiperidin-4-yl)ethyl]-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxamide

N-[2-(1-benzylpiperidin-4-yl)ethyl]-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxamide (PubChem CID 129105297) has the molecular formula C26H32ClF3N4O and a molecular weight of 509.02 g/mol. Its IUPAC name is N-[2-(1-benzylpiperidin-4-yl)ethyl]-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-(1-benzylpiperidin-4-yl)ethyl]-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxamide
PubChem CID129105297
Molecular FormulaC26H32ClF3N4O
Molecular Weight509.02 g/mol
Exact Mass508.22
IUPAC NameN-[2-(1-benzylpiperidin-4-yl)ethyl]-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxamide
SMILESO=C(NCCC1CCN(Cc2ccccc2)CC1)C1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C26H32ClF3N4O/c27-23-16-22(26(28,29)30)17-32-24(23)34-14-9-21(10-15-34)25(35)31-11-6-19-7-12-33(13-8-19)18-20-4-2-1-3-5-20/h1-5,16-17,19,21H,6-15,18H2,(H,31,35)
InChIKeyUCDAGGLRRYYIRU-UHFFFAOYSA-N
XLogP5.39
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.02
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-1-(3-chloropyridin-2-yl)-3-methyl-N-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-4-carboxamide
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N-(1-(6-(3-chloropyridin-4-yl)-5-(4-(trifluoromethyl)phenyl)pyrazin-2-yl)piperidin-4-yl)isobutyramide
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(S)-5-chloro-6-(4-(1-(4-chlorobenzyl)piperidin-4-yl)-3-ethylpiperazin-1-yl)-N-ethylnicotinamide
CID 44592137
Pyrazine-Pyridine Biheteroaryl 62
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N-(1-(6-(3-chloropyridin-4-yl)-5-(4-(trifluoromethyl)phenyl)pyrazin-2-yl)piperidin-4-yl)propionamide
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N-[2-[4-(5-chloropyridin-2-yl)piperazin-1-yl]ethyl]-4-fluorobenzamide
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N-[4-(Trifluoromethyl)phenyl]-4-(3-chloro-2-pyridinyl)piperazine-1-carboxamide
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N-butyl-5-chloro-6-(4-(1-(4-chlorobenzyl)piperidin-4-yl)piperazin-1-yl)nicotinamide
CID 45484671
(S)-5-chloro-6-(4-(1-(4-chlorobenzyl)piperidin-4-yl)-3-methylpiperazin-1-yl)-N-(cyclohexylmethyl)nicotinamide
CID 53317276
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Frequently Asked Questions

What is the IUPAC name of N-[2-(1-benzylpiperidin-4-yl)ethyl]-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxamide?
The IUPAC name of N-[2-(1-benzylpiperidin-4-yl)ethyl]-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxamide (CID 129105297) is N-[2-(1-benzylpiperidin-4-yl)ethyl]-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxamide.
What is the SMILES notation for N-[2-(1-benzylpiperidin-4-yl)ethyl]-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxamide?
The canonical SMILES for N-[2-(1-benzylpiperidin-4-yl)ethyl]-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxamide is O=C(NCCC1CCN(Cc2ccccc2)CC1)C1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1.
What is the InChIKey of N-[2-(1-benzylpiperidin-4-yl)ethyl]-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxamide?
The InChIKey is UCDAGGLRRYYIRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClF3N4O/c27-23-16-22(26(28,29)30)17-32-24(23)34-14-9-21(10-15-34)25(35)31-11-6-19-7-12-33(13-8-19)18-20-4-2-1-3-5-20/h1-5,16-17,19,21H,6-15,18H2,(H,31,35).
What are the key properties of N-[2-(1-benzylpiperidin-4-yl)ethyl]-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxamide?
N-[2-(1-benzylpiperidin-4-yl)ethyl]-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxamide has a molecular weight of 509.02 g/mol, XLogP of 5.39, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-benzylpiperidin-4-yl)ethyl]-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxamide is sourced from PubChem (CID 129105297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).