(3-chlorophenyl)-[(3R,4S)-3-phenyl-4-(4-phenylpiperidin-1-yl)pyrrolidin-1-yl]methanone

C28H29ClN2O — CID 102020263

IUPAC(3-chlorophenyl)-[(3R,4S)-3-phenyl-4-(4-phenylpiperidin-1-yl)pyrrolidin-1-yl]methanone
SMILESO=C(c1cccc(Cl)c1)N1C[C@@H](N2CCC(c3ccccc3)CC2)[C@H](c2ccccc2)C1
InChIInChI=1S/C28H29ClN2O/c29-25-13-7-12-24(18-25)28(32)31-19-26(23-10-5-2-6-11-23)27(20-31)30-16-14-22(15-17-30)21-8-3-1-4-9-21/h1-13,18,22,26-27H,14-17,19-20H2/t26-,27+/m0/s1
InChIKeyHCVPCLDCEKDBLS-RRPNLBNLSA-N
MW445.01 g/mol
LogP5.83
Rot. Bonds4

About (3-chlorophenyl)-[(3R,4S)-3-phenyl-4-(4-phenylpiperidin-1-yl)pyrrolidin-1-yl]methanone

(3-chlorophenyl)-[(3R,4S)-3-phenyl-4-(4-phenylpiperidin-1-yl)pyrrolidin-1-yl]methanone (PubChem CID 102020263) has the molecular formula C28H29ClN2O and a molecular weight of 445.01 g/mol. Its IUPAC name is (3-chlorophenyl)-[(3R,4S)-3-phenyl-4-(4-phenylpiperidin-1-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(3-chlorophenyl)-[(3R,4S)-3-phenyl-4-(4-phenylpiperidin-1-yl)pyrrolidin-1-yl]methanone
PubChem CID102020263
Molecular FormulaC28H29ClN2O
Molecular Weight445.01 g/mol
Exact Mass444.20
IUPAC Name(3-chlorophenyl)-[(3R,4S)-3-phenyl-4-(4-phenylpiperidin-1-yl)pyrrolidin-1-yl]methanone
SMILESO=C(c1cccc(Cl)c1)N1C[C@@H](N2CCC(c3ccccc3)CC2)[C@H](c2ccccc2)C1
InChIInChI=1S/C28H29ClN2O/c29-25-13-7-12-24(18-25)28(32)31-19-26(23-10-5-2-6-11-23)27(20-31)30-16-14-22(15-17-30)21-8-3-1-4-9-21/h1-13,18,22,26-27H,14-17,19-20H2/t26-,27+/m0/s1
InChIKeyHCVPCLDCEKDBLS-RRPNLBNLSA-N
XLogP5.83
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.01
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3S,4R)-1-(3-chlorobenzoyl)-4-phenylpyrrolidine-3-carboxylic acid
CID 166330987
(3-chlorophenyl)-(3-hydroxyazetidin-1-yl)methanone
CID 63106751
[3-hydroxy-4-(4-phenylpiperidin-1-yl)piperidin-1-yl]-phenylmethanone
CID 54466721
(3-chlorophenyl)-[(2S,3R)-2-methyl-3-phenylpyrrolidin-1-yl]methanone
CID 95974609
1-(3-chlorobenzoyl)-N-[(4-fluorophenyl)methyl]-4-phenylpyrrolidine-3-carboxamide
CID 42680151
4-(3-chlorobenzoyl)-N-[(1R,2S)-2-phenylcyclopropyl]piperazine-1-sulfonamide
CID 141117901
phenyl-(3-phenylpyrrolidin-1-yl)methanone
CID 6422044
2-[1-(3-chlorobenzoyl)azetidin-3-yl]acetic acid
CID 64603115
1-[4-[1-(3-chlorobenzoyl)azetidin-3-yl]piperazin-1-yl]ethanone
CID 84579152
1-[(3S,4R)-1,4-diphenylpyrrolidin-3-yl]-4-phenylpiperidine
CID 102020251
(3-chlorophenyl)-[(3S,4R)-3-(hydroxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]methanone
CID 110202749
(3-chlorophenyl)-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 7026509

Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)-[(3R,4S)-3-phenyl-4-(4-phenylpiperidin-1-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of (3-chlorophenyl)-[(3R,4S)-3-phenyl-4-(4-phenylpiperidin-1-yl)pyrrolidin-1-yl]methanone (CID 102020263) is (3-chlorophenyl)-[(3R,4S)-3-phenyl-4-(4-phenylpiperidin-1-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (3-chlorophenyl)-[(3R,4S)-3-phenyl-4-(4-phenylpiperidin-1-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (3-chlorophenyl)-[(3R,4S)-3-phenyl-4-(4-phenylpiperidin-1-yl)pyrrolidin-1-yl]methanone is O=C(c1cccc(Cl)c1)N1C[C@@H](N2CCC(c3ccccc3)CC2)[C@H](c2ccccc2)C1.
What is the InChIKey of (3-chlorophenyl)-[(3R,4S)-3-phenyl-4-(4-phenylpiperidin-1-yl)pyrrolidin-1-yl]methanone?
The InChIKey is HCVPCLDCEKDBLS-RRPNLBNLSA-N. The full InChI is InChI=1S/C28H29ClN2O/c29-25-13-7-12-24(18-25)28(32)31-19-26(23-10-5-2-6-11-23)27(20-31)30-16-14-22(15-17-30)21-8-3-1-4-9-21/h1-13,18,22,26-27H,14-17,19-20H2/t26-,27+/m0/s1.
What are the key properties of (3-chlorophenyl)-[(3R,4S)-3-phenyl-4-(4-phenylpiperidin-1-yl)pyrrolidin-1-yl]methanone?
(3-chlorophenyl)-[(3R,4S)-3-phenyl-4-(4-phenylpiperidin-1-yl)pyrrolidin-1-yl]methanone has a molecular weight of 445.01 g/mol, XLogP of 5.83, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl)-[(3R,4S)-3-phenyl-4-(4-phenylpiperidin-1-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 102020263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).