(3-chlorophenyl)-[(3R)-1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)piperidin-3-yl]methanone

C19H21ClN2O2 — CID 42288727

IUPAC(3-chlorophenyl)-[(3R)-1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)piperidin-3-yl]methanone
SMILESCc1cc(C)c(C(=O)N2CCC[C@@H](C(=O)c3cccc(Cl)c3)C2)[nH]1
InChIInChI=1S/C19H21ClN2O2/c1-12-9-13(2)21-17(12)19(24)22-8-4-6-15(11-22)18(23)14-5-3-7-16(20)10-14/h3,5,7,9-10,15,21H,4,6,8,11H2,1-2H3/t15-/m1/s1
InChIKeyXQMQNONCTBKWPE-OAHLLOKOSA-N
MW344.84 g/mol
LogP4.02
Rot. Bonds3

About (3-chlorophenyl)-[(3R)-1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)piperidin-3-yl]methanone

(3-chlorophenyl)-[(3R)-1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)piperidin-3-yl]methanone (PubChem CID 42288727) has the molecular formula C19H21ClN2O2 and a molecular weight of 344.84 g/mol. Its IUPAC name is (3-chlorophenyl)-[(3R)-1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)piperidin-3-yl]methanone.

Molecular Properties

Compound Name(3-chlorophenyl)-[(3R)-1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)piperidin-3-yl]methanone
PubChem CID42288727
Molecular FormulaC19H21ClN2O2
Molecular Weight344.84 g/mol
Exact Mass344.13
IUPAC Name(3-chlorophenyl)-[(3R)-1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)piperidin-3-yl]methanone
SMILESCc1cc(C)c(C(=O)N2CCC[C@@H](C(=O)c3cccc(Cl)c3)C2)[nH]1
InChIInChI=1S/C19H21ClN2O2/c1-12-9-13(2)21-17(12)19(24)22-8-4-6-15(11-22)18(23)14-5-3-7-16(20)10-14/h3,5,7,9-10,15,21H,4,6,8,11H2,1-2H3/t15-/m1/s1
InChIKeyXQMQNONCTBKWPE-OAHLLOKOSA-N
XLogP4.02
TPSA53.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.84
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-[3-(3-chlorobenzoyl)piperidine-1-carbonyl]phenyl]ethanone
CID 45202769
azepan-1-yl-[1-(3-chlorobenzoyl)piperidin-3-yl]methanone
CID 662429
1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-N-[(2-methylphenyl)methyl]piperidine-3-carboxamide
CID 53067354
(3,5-dimethyl-1H-pyrrol-2-yl)-[3-(methylamino)piperidin-1-yl]methanone
CID 119491533
1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)pyrrolidine-3-carboxylic acid
CID 154750729
(4-fluorophenyl)-[1-(3-methylbenzoyl)piperidin-3-yl]methanone
CID 110394780
[(3S)-3-anilinopiperidin-1-yl]-(3,5-dimethyl-1H-pyrrol-2-yl)methanone
CID 25275368
(3R)-N-benzyl-3-(3-chlorobenzoyl)piperidine-1-carboxamide
CID 42462168
1-(3-chlorobenzoyl)-N-(2,3-dimethylphenyl)piperidine-3-carboxamide
CID 50804284
(3R)-3-(3-chlorobenzoyl)-N-(4-methoxyphenyl)piperidine-1-carboxamide
CID 25385725
CID 70315573
CID 70315573
[4-(2,5-dimethylphenyl)piperazin-1-yl]-[(3R)-1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)piperidin-3-yl]methanone
CID 93065582

Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)-[(3R)-1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)piperidin-3-yl]methanone?
The IUPAC name of (3-chlorophenyl)-[(3R)-1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)piperidin-3-yl]methanone (CID 42288727) is (3-chlorophenyl)-[(3R)-1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)piperidin-3-yl]methanone.
What is the SMILES notation for (3-chlorophenyl)-[(3R)-1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)piperidin-3-yl]methanone?
The canonical SMILES for (3-chlorophenyl)-[(3R)-1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)piperidin-3-yl]methanone is Cc1cc(C)c(C(=O)N2CCC[C@@H](C(=O)c3cccc(Cl)c3)C2)[nH]1.
What is the InChIKey of (3-chlorophenyl)-[(3R)-1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)piperidin-3-yl]methanone?
The InChIKey is XQMQNONCTBKWPE-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H21ClN2O2/c1-12-9-13(2)21-17(12)19(24)22-8-4-6-15(11-22)18(23)14-5-3-7-16(20)10-14/h3,5,7,9-10,15,21H,4,6,8,11H2,1-2H3/t15-/m1/s1.
What are the key properties of (3-chlorophenyl)-[(3R)-1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)piperidin-3-yl]methanone?
(3-chlorophenyl)-[(3R)-1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)piperidin-3-yl]methanone has a molecular weight of 344.84 g/mol, XLogP of 4.02, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl)-[(3R)-1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)piperidin-3-yl]methanone is sourced from PubChem (CID 42288727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).