N-[(3R,4S)-3-hydroxy-4-phenylpiperidin-4-yl]-5-pyridin-3-ylpentanamide;dihydrochloride

C21H29Cl2N3O2 — CID 171330316

IUPACN-[(3R,4S)-3-hydroxy-4-phenylpiperidin-4-yl]-5-pyridin-3-ylpentanamide;dihydrochloride
SMILESCl.Cl.O=C(CCCCc1cccnc1)N[C@]1(c2ccccc2)CCNC[C@H]1O
InChIInChI=1S/C21H27N3O2.2ClH/c25-19-16-23-14-12-21(19,18-9-2-1-3-10-18)24-20(26)11-5-4-7-17-8-6-13-22-15-17;;/h1-3,6,8-10,13,15,19,23,25H,4-5,7,11-12,14,16H2,(H,24,26);2*1H/t19-,21+;;/m1../s1
InChIKeyCPGRKDHYHNXNCI-NPGCWXMXSA-N
MW426.39 g/mol
LogP3.00
Rot. Bonds7

About N-[(3R,4S)-3-hydroxy-4-phenylpiperidin-4-yl]-5-pyridin-3-ylpentanamide;dihydrochloride

N-[(3R,4S)-3-hydroxy-4-phenylpiperidin-4-yl]-5-pyridin-3-ylpentanamide;dihydrochloride (PubChem CID 171330316) has the molecular formula C21H29Cl2N3O2 and a molecular weight of 426.39 g/mol. Its IUPAC name is N-[(3R,4S)-3-hydroxy-4-phenylpiperidin-4-yl]-5-pyridin-3-ylpentanamide;dihydrochloride.

Molecular Properties

Compound NameN-[(3R,4S)-3-hydroxy-4-phenylpiperidin-4-yl]-5-pyridin-3-ylpentanamide;dihydrochloride
PubChem CID171330316
Molecular FormulaC21H29Cl2N3O2
Molecular Weight426.39 g/mol
Exact Mass425.16
IUPAC NameN-[(3R,4S)-3-hydroxy-4-phenylpiperidin-4-yl]-5-pyridin-3-ylpentanamide;dihydrochloride
SMILESCl.Cl.O=C(CCCCc1cccnc1)N[C@]1(c2ccccc2)CCNC[C@H]1O
InChIInChI=1S/C21H27N3O2.2ClH/c25-19-16-23-14-12-21(19,18-9-2-1-3-10-18)24-20(26)11-5-4-7-17-8-6-13-22-15-17;;/h1-3,6,8-10,13,15,19,23,25H,4-5,7,11-12,14,16H2,(H,24,26);2*1H/t19-,21+;;/m1../s1
InChIKeyCPGRKDHYHNXNCI-NPGCWXMXSA-N
XLogP3.00
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.39
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

acetic acid;N-[(3R,4R)-3-hydroxy-4-phenylpiperidin-4-yl]-3-(2-methylpyrazol-3-yl)propanamide
CID 171710618
N-[(3R,4S)-3-hydroxy-4-phenylpiperidin-4-yl]-2-pyrazol-1-ylbenzamide;hydrochloride
CID 171710622
3-(2,2-diphenylcyclopropyl)-N-(4-pyridin-3-ylbutyl)propanamide
CID 15017990
N-(2-phenylethyl)-4-pyridin-3-ylbutanamide
CID 110410890
N-(4-hydroxycyclohexyl)-4-pyridin-3-ylbutanamide
CID 115277500
N-[[1-(methylaminomethyl)cyclopropyl]methyl]-4-pyridin-3-ylbutanamide
CID 115271554
1-ethyl-N-[(3R,4S)-3-hydroxy-4-phenylpiperidin-4-yl]pyrazole-3-carboxamide;hydrochloride
CID 171708235
1-phenyl-7-pyridin-3-ylheptan-4-one
CID 12701571
(E)-3-(2,2-diphenylcyclopropyl)-N-(4-pyridin-3-ylbutyl)prop-2-enamide
CID 14347611
N-[(1S,2S)-2-(pyridin-3-ylmethoxy)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]pentanamide
CID 133131068
N-[2-(2-hydroxyphenyl)ethyl]-4-pyridin-3-ylbutanamide
CID 110614904
3-pyridin-3-ylpropanoic acid;hydrochloride
CID 66648902

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-3-hydroxy-4-phenylpiperidin-4-yl]-5-pyridin-3-ylpentanamide;dihydrochloride?
The IUPAC name of N-[(3R,4S)-3-hydroxy-4-phenylpiperidin-4-yl]-5-pyridin-3-ylpentanamide;dihydrochloride (CID 171330316) is N-[(3R,4S)-3-hydroxy-4-phenylpiperidin-4-yl]-5-pyridin-3-ylpentanamide;dihydrochloride.
What is the SMILES notation for N-[(3R,4S)-3-hydroxy-4-phenylpiperidin-4-yl]-5-pyridin-3-ylpentanamide;dihydrochloride?
The canonical SMILES for N-[(3R,4S)-3-hydroxy-4-phenylpiperidin-4-yl]-5-pyridin-3-ylpentanamide;dihydrochloride is Cl.Cl.O=C(CCCCc1cccnc1)N[C@]1(c2ccccc2)CCNC[C@H]1O.
What is the InChIKey of N-[(3R,4S)-3-hydroxy-4-phenylpiperidin-4-yl]-5-pyridin-3-ylpentanamide;dihydrochloride?
The InChIKey is CPGRKDHYHNXNCI-NPGCWXMXSA-N. The full InChI is InChI=1S/C21H27N3O2.2ClH/c25-19-16-23-14-12-21(19,18-9-2-1-3-10-18)24-20(26)11-5-4-7-17-8-6-13-22-15-17;;/h1-3,6,8-10,13,15,19,23,25H,4-5,7,11-12,14,16H2,(H,24,26);2*1H/t19-,21+;;/m1../s1.
What are the key properties of N-[(3R,4S)-3-hydroxy-4-phenylpiperidin-4-yl]-5-pyridin-3-ylpentanamide;dihydrochloride?
N-[(3R,4S)-3-hydroxy-4-phenylpiperidin-4-yl]-5-pyridin-3-ylpentanamide;dihydrochloride has a molecular weight of 426.39 g/mol, XLogP of 3.00, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-3-hydroxy-4-phenylpiperidin-4-yl]-5-pyridin-3-ylpentanamide;dihydrochloride is sourced from PubChem (CID 171330316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).