(4-chloro-1-methylpyrrol-2-yl)-[(3S)-3-methyl-3-phenylpiperidin-1-yl]methanone

C18H21ClN2O — CID 97125905

IUPAC(4-chloro-1-methylpyrrol-2-yl)-[(3S)-3-methyl-3-phenylpiperidin-1-yl]methanone
SMILESCn1cc(Cl)cc1C(=O)N1CCC[C@@](C)(c2ccccc2)C1
InChIInChI=1S/C18H21ClN2O/c1-18(14-7-4-3-5-8-14)9-6-10-21(13-18)17(22)16-11-15(19)12-20(16)2/h3-5,7-8,11-12H,6,9-10,13H2,1-2H3/t18-/m1/s1
InChIKeyHSMYAZYHCREVMC-GOSISDBHSA-N
MW316.83 g/mol
LogP3.87
Rot. Bonds2

About (4-chloro-1-methylpyrrol-2-yl)-[(3S)-3-methyl-3-phenylpiperidin-1-yl]methanone

(4-chloro-1-methylpyrrol-2-yl)-[(3S)-3-methyl-3-phenylpiperidin-1-yl]methanone (PubChem CID 97125905) has the molecular formula C18H21ClN2O and a molecular weight of 316.83 g/mol. Its IUPAC name is (4-chloro-1-methylpyrrol-2-yl)-[(3S)-3-methyl-3-phenylpiperidin-1-yl]methanone.

Molecular Properties

Compound Name(4-chloro-1-methylpyrrol-2-yl)-[(3S)-3-methyl-3-phenylpiperidin-1-yl]methanone
PubChem CID97125905
Molecular FormulaC18H21ClN2O
Molecular Weight316.83 g/mol
Exact Mass316.13
IUPAC Name(4-chloro-1-methylpyrrol-2-yl)-[(3S)-3-methyl-3-phenylpiperidin-1-yl]methanone
SMILESCn1cc(Cl)cc1C(=O)N1CCC[C@@](C)(c2ccccc2)C1
InChIInChI=1S/C18H21ClN2O/c1-18(14-7-4-3-5-8-14)9-6-10-21(13-18)17(22)16-11-15(19)12-20(16)2/h3-5,7-8,11-12H,6,9-10,13H2,1-2H3/t18-/m1/s1
InChIKeyHSMYAZYHCREVMC-GOSISDBHSA-N
XLogP3.87
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.83
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-chloro-1-methylpyrrole-2-carbonyl)-3-methylpyrrolidine-3-carboxylic acid
CID 63146867
(1,2-dimethylpyrrol-3-yl)-(3-methyl-3-phenylpiperidin-1-yl)methanone
CID 72938900
(1-methylimidazol-4-yl)-[(3R)-3-methyl-3-phenylpiperidin-1-yl]methanone
CID 124614411
(3,5-dimethylimidazol-4-yl)-[(3S)-3-methyl-3-phenylpiperidin-1-yl]methanone
CID 125164514
(1-ethyl-3-propan-2-ylpyrazol-5-yl)-[(3S)-3-methyl-3-phenylpiperidin-1-yl]methanone
CID 97285272
5-[(3R)-3-methyl-3-phenylpiperidine-1-carbonyl]-[1,3]thiazolo[3,2-a]pyrimidin-7-one
CID 97270662
[(3S)-3-methyl-3-phenylpiperidin-1-yl]-(2-methylsulfanylpyrimidin-5-yl)methanone
CID 97138452
1-[4-(3-methyl-3-phenylpiperidine-1-carbonyl)phenyl]imidazolidine-2,4-dione
CID 72847879
4-[(3S)-3-methyl-3-phenylpiperidine-1-carbonyl]-1H-pyrrole-2-carbonitrile
CID 124615496
1-ethyl-4-(3-methyl-3-phenylpiperidine-1-carbonyl)pyridin-2-one
CID 72931976
(4-chloro-1-methylpyrrol-2-yl)-(3-phenyl-2,5-dihydropyrrol-1-yl)methanone
CID 167748506
[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]-(3-methyl-3-phenylpiperidin-1-yl)methanone
CID 72844234

Frequently Asked Questions

What is the IUPAC name of (4-chloro-1-methylpyrrol-2-yl)-[(3S)-3-methyl-3-phenylpiperidin-1-yl]methanone?
The IUPAC name of (4-chloro-1-methylpyrrol-2-yl)-[(3S)-3-methyl-3-phenylpiperidin-1-yl]methanone (CID 97125905) is (4-chloro-1-methylpyrrol-2-yl)-[(3S)-3-methyl-3-phenylpiperidin-1-yl]methanone.
What is the SMILES notation for (4-chloro-1-methylpyrrol-2-yl)-[(3S)-3-methyl-3-phenylpiperidin-1-yl]methanone?
The canonical SMILES for (4-chloro-1-methylpyrrol-2-yl)-[(3S)-3-methyl-3-phenylpiperidin-1-yl]methanone is Cn1cc(Cl)cc1C(=O)N1CCC[C@@](C)(c2ccccc2)C1.
What is the InChIKey of (4-chloro-1-methylpyrrol-2-yl)-[(3S)-3-methyl-3-phenylpiperidin-1-yl]methanone?
The InChIKey is HSMYAZYHCREVMC-GOSISDBHSA-N. The full InChI is InChI=1S/C18H21ClN2O/c1-18(14-7-4-3-5-8-14)9-6-10-21(13-18)17(22)16-11-15(19)12-20(16)2/h3-5,7-8,11-12H,6,9-10,13H2,1-2H3/t18-/m1/s1.
What are the key properties of (4-chloro-1-methylpyrrol-2-yl)-[(3S)-3-methyl-3-phenylpiperidin-1-yl]methanone?
(4-chloro-1-methylpyrrol-2-yl)-[(3S)-3-methyl-3-phenylpiperidin-1-yl]methanone has a molecular weight of 316.83 g/mol, XLogP of 3.87, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-1-methylpyrrol-2-yl)-[(3S)-3-methyl-3-phenylpiperidin-1-yl]methanone is sourced from PubChem (CID 97125905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).