[1-[(1S)-1-(4-fluorophenyl)propyl]triazol-4-yl]-[(2R)-2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone

C23H32FN5O — CID 92586042

IUPAC[1-[(1S)-1-(4-fluorophenyl)propyl]triazol-4-yl]-[(2R)-2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone
SMILESCC[C@@H](c1ccc(F)cc1)n1cc(C(=O)N2CCCC[C@@H]2CCN2CCCC2)nn1
InChIInChI=1S/C23H32FN5O/c1-2-22(18-8-10-19(24)11-9-18)29-17-21(25-26-29)23(30)28-15-4-3-7-20(28)12-16-27-13-5-6-14-27/h8-11,17,20,22H,2-7,12-16H2,1H3/t20-,22+/m1/s1
InChIKeyLHMDXSKXVRWCRH-IRLDBZIGSA-N
MW413.54 g/mol
LogP3.90
Rot. Bonds7

About [1-[(1S)-1-(4-fluorophenyl)propyl]triazol-4-yl]-[(2R)-2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone

[1-[(1S)-1-(4-fluorophenyl)propyl]triazol-4-yl]-[(2R)-2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone (PubChem CID 92586042) has the molecular formula C23H32FN5O and a molecular weight of 413.54 g/mol. Its IUPAC name is [1-[(1S)-1-(4-fluorophenyl)propyl]triazol-4-yl]-[(2R)-2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[1-[(1S)-1-(4-fluorophenyl)propyl]triazol-4-yl]-[(2R)-2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone
PubChem CID92586042
Molecular FormulaC23H32FN5O
Molecular Weight413.54 g/mol
Exact Mass413.26
IUPAC Name[1-[(1S)-1-(4-fluorophenyl)propyl]triazol-4-yl]-[(2R)-2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone
SMILESCC[C@@H](c1ccc(F)cc1)n1cc(C(=O)N2CCCC[C@@H]2CCN2CCCC2)nn1
InChIInChI=1S/C23H32FN5O/c1-2-22(18-8-10-19(24)11-9-18)29-17-21(25-26-29)23(30)28-15-4-3-7-20(28)12-16-27-13-5-6-14-27/h8-11,17,20,22H,2-7,12-16H2,1H3/t20-,22+/m1/s1
InChIKeyLHMDXSKXVRWCRH-IRLDBZIGSA-N
XLogP3.90
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[1-[(1S)-1-(4-fluorophenyl)propyl]triazol-4-yl]-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 92613448
3-[(2R)-1-[1-(4-fluorophenyl)triazole-4-carbonyl]piperidin-2-yl]propanoic acid
CID 124701425
N-[2-[(2R)-1-(1-benzhydryltriazole-4-carbonyl)piperidin-2-yl]ethyl]acetamide
CID 42114508
pyridin-4-yl-[(2R)-2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone
CID 95111669
N-[1-(4-fluorophenyl)propyl]-1-(2-piperidin-1-ylethyl)triazole-4-carboxamide
CID 45190940
phenyl-[(2S)-2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone
CID 29348343
(3,4-dimethoxyphenyl)-[2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone
CID 53193381
[(2S)-2-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-(4-methylphenyl)methanone
CID 29348390
(2-methylphenyl)-[(2S)-2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone
CID 29339285
[2-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-(4-propan-2-yloxyphenyl)methanone
CID 23607119
(2-ethyl-4-pyridinyl)-[(2R)-2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone
CID 97123855
phenyl-[(2S)-2-(2-piperidin-1-ylethyl)piperidin-1-yl]methanone
CID 40776058

Frequently Asked Questions

What is the IUPAC name of [1-[(1S)-1-(4-fluorophenyl)propyl]triazol-4-yl]-[(2R)-2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone?
The IUPAC name of [1-[(1S)-1-(4-fluorophenyl)propyl]triazol-4-yl]-[(2R)-2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone (CID 92586042) is [1-[(1S)-1-(4-fluorophenyl)propyl]triazol-4-yl]-[(2R)-2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone.
What is the SMILES notation for [1-[(1S)-1-(4-fluorophenyl)propyl]triazol-4-yl]-[(2R)-2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone?
The canonical SMILES for [1-[(1S)-1-(4-fluorophenyl)propyl]triazol-4-yl]-[(2R)-2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone is CC[C@@H](c1ccc(F)cc1)n1cc(C(=O)N2CCCC[C@@H]2CCN2CCCC2)nn1.
What is the InChIKey of [1-[(1S)-1-(4-fluorophenyl)propyl]triazol-4-yl]-[(2R)-2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone?
The InChIKey is LHMDXSKXVRWCRH-IRLDBZIGSA-N. The full InChI is InChI=1S/C23H32FN5O/c1-2-22(18-8-10-19(24)11-9-18)29-17-21(25-26-29)23(30)28-15-4-3-7-20(28)12-16-27-13-5-6-14-27/h8-11,17,20,22H,2-7,12-16H2,1H3/t20-,22+/m1/s1.
What are the key properties of [1-[(1S)-1-(4-fluorophenyl)propyl]triazol-4-yl]-[(2R)-2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone?
[1-[(1S)-1-(4-fluorophenyl)propyl]triazol-4-yl]-[(2R)-2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone has a molecular weight of 413.54 g/mol, XLogP of 3.90, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(1S)-1-(4-fluorophenyl)propyl]triazol-4-yl]-[(2R)-2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 92586042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).