[(3S,4R)-3-cyclobutyl-4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-(3,4-dichlorophenyl)methanone

C27H31Cl2FN2O — CID 18713522

IUPAC[(3S,4R)-3-cyclobutyl-4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-(3,4-dichlorophenyl)methanone
SMILESO=C(c1ccc(Cl)c(Cl)c1)N1C[C@@H](CN2CCC(c3ccc(F)cc3)CC2)[C@H](C2CCC2)C1
InChIInChI=1S/C27H31Cl2FN2O/c28-25-9-6-21(14-26(25)29)27(33)32-16-22(24(17-32)20-2-1-3-20)15-31-12-10-19(11-13-31)18-4-7-23(30)8-5-18/h4-9,14,19-20,22,24H,1-3,10-13,15-17H2/t22-,24+/m1/s1
InChIKeyBGFDBBRYNKUQKC-VWNXMTODSA-N
MW489.46 g/mol
LogP6.50
Rot. Bonds5

About [(3S,4R)-3-cyclobutyl-4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-(3,4-dichlorophenyl)methanone

[(3S,4R)-3-cyclobutyl-4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-(3,4-dichlorophenyl)methanone (PubChem CID 18713522) has the molecular formula C27H31Cl2FN2O and a molecular weight of 489.46 g/mol. Its IUPAC name is [(3S,4R)-3-cyclobutyl-4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-(3,4-dichlorophenyl)methanone.

Molecular Properties

Compound Name[(3S,4R)-3-cyclobutyl-4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-(3,4-dichlorophenyl)methanone
PubChem CID18713522
Molecular FormulaC27H31Cl2FN2O
Molecular Weight489.46 g/mol
Exact Mass488.18
IUPAC Name[(3S,4R)-3-cyclobutyl-4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-(3,4-dichlorophenyl)methanone
SMILESO=C(c1ccc(Cl)c(Cl)c1)N1C[C@@H](CN2CCC(c3ccc(F)cc3)CC2)[C@H](C2CCC2)C1
InChIInChI=1S/C27H31Cl2FN2O/c28-25-9-6-21(14-26(25)29)27(33)32-16-22(24(17-32)20-2-1-3-20)15-31-12-10-19(11-13-31)18-4-7-23(30)8-5-18/h4-9,14,19-20,22,24H,1-3,10-13,15-17H2/t22-,24+/m1/s1
InChIKeyBGFDBBRYNKUQKC-VWNXMTODSA-N
XLogP6.50
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.46
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3,4-dichlorophenyl)-[3-(3,4-difluorophenyl)-4-[(4-phenylpiperidin-1-yl)methyl]pyrrolidin-1-yl]methanone
CID 70271177
(4-fluorophenyl)-[3-(4-fluorophenyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 42863664
[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-(4-fluorophenyl)methanone
CID 36505256
[4-[4-(aminomethyl)phenyl]piperidin-1-yl]-(3,4-dichlorophenyl)methanone
CID 171356356
[(3S)-3-cyclopentyl-4-[2-[4-(4-fluorophenyl)piperidin-1-yl]ethyl]pyrrolidin-1-yl]-naphthalen-1-ylmethanone
CID 142015693
(4-chloro-3-fluorophenyl)-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 70718698
(3,4-dichlorophenyl)-[3-[[4-[2-(4-fluorophenoxy)ethyl]piperidin-1-yl]methyl]-4-(3-methyl-2,3-dihydrothiophen-4-yl)pyrrolidin-1-yl]methanone
CID 142015231
(3,4-dichlorophenyl)-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 23879138
[3-cyclopropyl-4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-[1-(3-methoxypropyl)indol-7-yl]methanone
CID 22624468
(4,5-dichloro-1,2-thiazol-3-yl)-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone
CID 20694473
[(4S)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-methylpyrrolidin-1-yl]-naphthalen-1-ylmethanone
CID 59923154
(4-fluorophenyl)-[3-(4-fluorophenyl)piperidin-1-yl]methanone
CID 70334763

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-3-cyclobutyl-4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-(3,4-dichlorophenyl)methanone?
The IUPAC name of [(3S,4R)-3-cyclobutyl-4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-(3,4-dichlorophenyl)methanone (CID 18713522) is [(3S,4R)-3-cyclobutyl-4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-(3,4-dichlorophenyl)methanone.
What is the SMILES notation for [(3S,4R)-3-cyclobutyl-4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-(3,4-dichlorophenyl)methanone?
The canonical SMILES for [(3S,4R)-3-cyclobutyl-4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-(3,4-dichlorophenyl)methanone is O=C(c1ccc(Cl)c(Cl)c1)N1C[C@@H](CN2CCC(c3ccc(F)cc3)CC2)[C@H](C2CCC2)C1.
What is the InChIKey of [(3S,4R)-3-cyclobutyl-4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-(3,4-dichlorophenyl)methanone?
The InChIKey is BGFDBBRYNKUQKC-VWNXMTODSA-N. The full InChI is InChI=1S/C27H31Cl2FN2O/c28-25-9-6-21(14-26(25)29)27(33)32-16-22(24(17-32)20-2-1-3-20)15-31-12-10-19(11-13-31)18-4-7-23(30)8-5-18/h4-9,14,19-20,22,24H,1-3,10-13,15-17H2/t22-,24+/m1/s1.
What are the key properties of [(3S,4R)-3-cyclobutyl-4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-(3,4-dichlorophenyl)methanone?
[(3S,4R)-3-cyclobutyl-4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-(3,4-dichlorophenyl)methanone has a molecular weight of 489.46 g/mol, XLogP of 6.50, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-3-cyclobutyl-4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-(3,4-dichlorophenyl)methanone is sourced from PubChem (CID 18713522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).