(3,4-dichlorophenyl)-[3-(3,4-difluorophenyl)-4-[(4-phenylpiperidin-1-yl)methyl]pyrrolidin-1-yl]methanone

C29H28Cl2F2N2O — CID 70271177

IUPAC(3,4-dichlorophenyl)-[3-(3,4-difluorophenyl)-4-[(4-phenylpiperidin-1-yl)methyl]pyrrolidin-1-yl]methanone
SMILESO=C(c1ccc(Cl)c(Cl)c1)N1CC(CN2CCC(c3ccccc3)CC2)C(c2ccc(F)c(F)c2)C1
InChIInChI=1S/C29H28Cl2F2N2O/c30-25-8-6-22(14-26(25)31)29(36)35-17-23(24(18-35)21-7-9-27(32)28(33)15-21)16-34-12-10-20(11-13-34)19-4-2-1-3-5-19/h1-9,14-15,20,23-24H,10-13,16-18H2
InChIKeyKYVMGAIQWDEOKM-UHFFFAOYSA-N
MW529.46 g/mol
LogP7.01
Rot. Bonds5

About (3,4-dichlorophenyl)-[3-(3,4-difluorophenyl)-4-[(4-phenylpiperidin-1-yl)methyl]pyrrolidin-1-yl]methanone

(3,4-dichlorophenyl)-[3-(3,4-difluorophenyl)-4-[(4-phenylpiperidin-1-yl)methyl]pyrrolidin-1-yl]methanone (PubChem CID 70271177) has the molecular formula C29H28Cl2F2N2O and a molecular weight of 529.46 g/mol. Its IUPAC name is (3,4-dichlorophenyl)-[3-(3,4-difluorophenyl)-4-[(4-phenylpiperidin-1-yl)methyl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(3,4-dichlorophenyl)-[3-(3,4-difluorophenyl)-4-[(4-phenylpiperidin-1-yl)methyl]pyrrolidin-1-yl]methanone
PubChem CID70271177
Molecular FormulaC29H28Cl2F2N2O
Molecular Weight529.46 g/mol
Exact Mass528.15
IUPAC Name(3,4-dichlorophenyl)-[3-(3,4-difluorophenyl)-4-[(4-phenylpiperidin-1-yl)methyl]pyrrolidin-1-yl]methanone
SMILESO=C(c1ccc(Cl)c(Cl)c1)N1CC(CN2CCC(c3ccccc3)CC2)C(c2ccc(F)c(F)c2)C1
InChIInChI=1S/C29H28Cl2F2N2O/c30-25-8-6-22(14-26(25)31)29(36)35-17-23(24(18-35)21-7-9-27(32)28(33)15-21)16-34-12-10-20(11-13-34)19-4-2-1-3-5-19/h1-9,14-15,20,23-24H,10-13,16-18H2
InChIKeyKYVMGAIQWDEOKM-UHFFFAOYSA-N
XLogP7.01
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.46
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[(3S,4R)-3-cyclobutyl-4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-(3,4-dichlorophenyl)methanone
CID 18713522
[3-phenyl-4-[(4-phenylpiperidin-1-yl)methyl]pyrrolidin-1-yl]-pyridin-4-ylmethanone
CID 70203150
(4-methylphenyl)-[3-phenyl-4-[(4-phenylpiperidin-1-yl)methyl]pyrrolidin-1-yl]methanone
CID 70200360
(4-fluoronaphthalen-1-yl)-[3-phenyl-4-[(4-phenylpiperidin-1-yl)methyl]pyrrolidin-1-yl]methanone
CID 70203335
[(3R,4R)-3-[[4-(3,4-difluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]-naphthalen-1-ylmethanone
CID 142015424
[3-[(4-benzylpiperidin-1-yl)methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-(3-fluorophenyl)methanone
CID 42863794
actinium;(3,4-dichlorophenyl)-[3-[[4-(3-hydroxy-3-phenylpropyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone
CID 20694414
[3-phenyl-4-[(4-phenylpiperidin-1-yl)methyl]pyrrolidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 70272512
furan-2-yl-[3-phenyl-4-[(4-phenylpiperidin-1-yl)methyl]pyrrolidin-1-yl]methanone
CID 70200803
[(3R,4R)-3-[(4-benzylpiperidin-1-yl)methyl]-4-(4-fluorophenyl)pyrrolidin-1-yl]-(4-fluorophenyl)methanone
CID 92991705
(4-fluorophenyl)-[3-(3-fluorophenyl)-4-[(4-phenylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methanone
CID 42863808
(2-chlorophenyl)-[(3R,4S)-3-phenyl-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 92991583

Frequently Asked Questions

What is the IUPAC name of (3,4-dichlorophenyl)-[3-(3,4-difluorophenyl)-4-[(4-phenylpiperidin-1-yl)methyl]pyrrolidin-1-yl]methanone?
The IUPAC name of (3,4-dichlorophenyl)-[3-(3,4-difluorophenyl)-4-[(4-phenylpiperidin-1-yl)methyl]pyrrolidin-1-yl]methanone (CID 70271177) is (3,4-dichlorophenyl)-[3-(3,4-difluorophenyl)-4-[(4-phenylpiperidin-1-yl)methyl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for (3,4-dichlorophenyl)-[3-(3,4-difluorophenyl)-4-[(4-phenylpiperidin-1-yl)methyl]pyrrolidin-1-yl]methanone?
The canonical SMILES for (3,4-dichlorophenyl)-[3-(3,4-difluorophenyl)-4-[(4-phenylpiperidin-1-yl)methyl]pyrrolidin-1-yl]methanone is O=C(c1ccc(Cl)c(Cl)c1)N1CC(CN2CCC(c3ccccc3)CC2)C(c2ccc(F)c(F)c2)C1.
What is the InChIKey of (3,4-dichlorophenyl)-[3-(3,4-difluorophenyl)-4-[(4-phenylpiperidin-1-yl)methyl]pyrrolidin-1-yl]methanone?
The InChIKey is KYVMGAIQWDEOKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28Cl2F2N2O/c30-25-8-6-22(14-26(25)31)29(36)35-17-23(24(18-35)21-7-9-27(32)28(33)15-21)16-34-12-10-20(11-13-34)19-4-2-1-3-5-19/h1-9,14-15,20,23-24H,10-13,16-18H2.
What are the key properties of (3,4-dichlorophenyl)-[3-(3,4-difluorophenyl)-4-[(4-phenylpiperidin-1-yl)methyl]pyrrolidin-1-yl]methanone?
(3,4-dichlorophenyl)-[3-(3,4-difluorophenyl)-4-[(4-phenylpiperidin-1-yl)methyl]pyrrolidin-1-yl]methanone has a molecular weight of 529.46 g/mol, XLogP of 7.01, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dichlorophenyl)-[3-(3,4-difluorophenyl)-4-[(4-phenylpiperidin-1-yl)methyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 70271177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).