(4-chlorophenyl)-[(3R)-1-[(1-pyridin-2-ylpyrrol-2-yl)methyl]piperidin-3-yl]methanone

C22H22ClN3O — CID 42520305

IUPAC(4-chlorophenyl)-[(3R)-1-[(1-pyridin-2-ylpyrrol-2-yl)methyl]piperidin-3-yl]methanone
SMILESO=C(c1ccc(Cl)cc1)[C@@H]1CCCN(Cc2cccn2-c2ccccn2)C1
InChIInChI=1S/C22H22ClN3O/c23-19-10-8-17(9-11-19)22(27)18-5-3-13-25(15-18)16-20-6-4-14-26(20)21-7-1-2-12-24-21/h1-2,4,6-12,14,18H,3,5,13,15-16H2/t18-/m1/s1
InChIKeyYZSCVGMHSCGXIL-GOSISDBHSA-N
MW379.89 g/mol
LogP4.62
Rot. Bonds5

About (4-chlorophenyl)-[(3R)-1-[(1-pyridin-2-ylpyrrol-2-yl)methyl]piperidin-3-yl]methanone

(4-chlorophenyl)-[(3R)-1-[(1-pyridin-2-ylpyrrol-2-yl)methyl]piperidin-3-yl]methanone (PubChem CID 42520305) has the molecular formula C22H22ClN3O and a molecular weight of 379.89 g/mol. Its IUPAC name is (4-chlorophenyl)-[(3R)-1-[(1-pyridin-2-ylpyrrol-2-yl)methyl]piperidin-3-yl]methanone.

Molecular Properties

Compound Name(4-chlorophenyl)-[(3R)-1-[(1-pyridin-2-ylpyrrol-2-yl)methyl]piperidin-3-yl]methanone
PubChem CID42520305
Molecular FormulaC22H22ClN3O
Molecular Weight379.89 g/mol
Exact Mass379.15
IUPAC Name(4-chlorophenyl)-[(3R)-1-[(1-pyridin-2-ylpyrrol-2-yl)methyl]piperidin-3-yl]methanone
SMILESO=C(c1ccc(Cl)cc1)[C@@H]1CCCN(Cc2cccn2-c2ccccn2)C1
InChIInChI=1S/C22H22ClN3O/c23-19-10-8-17(9-11-19)22(27)18-5-3-13-25(15-18)16-20-6-4-14-26(20)21-7-1-2-12-24-21/h1-2,4,6-12,14,18H,3,5,13,15-16H2/t18-/m1/s1
InChIKeyYZSCVGMHSCGXIL-GOSISDBHSA-N
XLogP4.62
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.89
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(3R)-1-[(1-pyridin-2-ylpyrrol-2-yl)methyl]piperidin-3-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 42458728
(4-chlorophenyl)-[(3R)-1-[(4-pyrimidin-2-yloxyphenyl)methyl]piperidin-3-yl]methanone
CID 25460911
N-phenyl-1-[(1-pyridin-2-ylpyrrol-2-yl)methyl]piperidin-3-amine
CID 45244125
(4-chlorophenyl)-[(3S)-1-(quinolin-6-ylmethyl)piperidin-3-yl]methanone
CID 42198031
1-[[1-(2-chloro-3-pyridinyl)pyrrol-2-yl]methyl]piperidine-3-carboxamide
CID 3968198
(4-chlorophenyl)-[1-(1H-pyrazol-5-ylmethyl)piperidin-3-yl]methanone
CID 45180520
(4-methylsulfanylphenyl)-[(3R)-1-[(1-pyridin-3-ylpyrrol-2-yl)methyl]piperidin-3-yl]methanone
CID 25275190
(4-chlorophenyl)-[1-[(1-methylbenzimidazol-2-yl)methyl]piperidin-3-yl]methanone
CID 45226307
(4-chlorophenyl)-[(3R)-1-[(2-methoxyphenyl)methyl]piperidin-3-yl]methanone
CID 42361324
1-phenyl-4-[(3S)-1-[(1-pyridin-2-ylpyrrol-2-yl)methyl]piperidin-3-yl]piperazine
CID 29025981
(4-chlorophenyl)-[1-[(3-hydroxyphenyl)methyl]piperidin-3-yl]methanone
CID 45225429
(1-benzylpiperidin-3-yl)-pyridin-4-ylmethanone
CID 142430235

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-[(3R)-1-[(1-pyridin-2-ylpyrrol-2-yl)methyl]piperidin-3-yl]methanone?
The IUPAC name of (4-chlorophenyl)-[(3R)-1-[(1-pyridin-2-ylpyrrol-2-yl)methyl]piperidin-3-yl]methanone (CID 42520305) is (4-chlorophenyl)-[(3R)-1-[(1-pyridin-2-ylpyrrol-2-yl)methyl]piperidin-3-yl]methanone.
What is the SMILES notation for (4-chlorophenyl)-[(3R)-1-[(1-pyridin-2-ylpyrrol-2-yl)methyl]piperidin-3-yl]methanone?
The canonical SMILES for (4-chlorophenyl)-[(3R)-1-[(1-pyridin-2-ylpyrrol-2-yl)methyl]piperidin-3-yl]methanone is O=C(c1ccc(Cl)cc1)[C@@H]1CCCN(Cc2cccn2-c2ccccn2)C1.
What is the InChIKey of (4-chlorophenyl)-[(3R)-1-[(1-pyridin-2-ylpyrrol-2-yl)methyl]piperidin-3-yl]methanone?
The InChIKey is YZSCVGMHSCGXIL-GOSISDBHSA-N. The full InChI is InChI=1S/C22H22ClN3O/c23-19-10-8-17(9-11-19)22(27)18-5-3-13-25(15-18)16-20-6-4-14-26(20)21-7-1-2-12-24-21/h1-2,4,6-12,14,18H,3,5,13,15-16H2/t18-/m1/s1.
What are the key properties of (4-chlorophenyl)-[(3R)-1-[(1-pyridin-2-ylpyrrol-2-yl)methyl]piperidin-3-yl]methanone?
(4-chlorophenyl)-[(3R)-1-[(1-pyridin-2-ylpyrrol-2-yl)methyl]piperidin-3-yl]methanone has a molecular weight of 379.89 g/mol, XLogP of 4.62, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-[(3R)-1-[(1-pyridin-2-ylpyrrol-2-yl)methyl]piperidin-3-yl]methanone is sourced from PubChem (CID 42520305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).