(4-benzhydrylpiperazin-1-yl)-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]methanone

C30H33ClFN3O — CID 100685665

IUPAC(4-benzhydrylpiperazin-1-yl)-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]methanone
SMILESO=C(C1CCN(Cc2ccc(Cl)cc2F)CC1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C30H33ClFN3O/c31-27-12-11-26(28(32)21-27)22-33-15-13-25(14-16-33)30(36)35-19-17-34(18-20-35)29(23-7-3-1-4-8-23)24-9-5-2-6-10-24/h1-12,21,25,29H,13-20,22H2
InChIKeyDWEFENJLDQLNEX-UHFFFAOYSA-N
MW506.07 g/mol
LogP5.62
Rot. Bonds6

About (4-benzhydrylpiperazin-1-yl)-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]methanone

(4-benzhydrylpiperazin-1-yl)-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]methanone (PubChem CID 100685665) has the molecular formula C30H33ClFN3O and a molecular weight of 506.07 g/mol. Its IUPAC name is (4-benzhydrylpiperazin-1-yl)-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]methanone.

Molecular Properties

Compound Name(4-benzhydrylpiperazin-1-yl)-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]methanone
PubChem CID100685665
Molecular FormulaC30H33ClFN3O
Molecular Weight506.07 g/mol
Exact Mass505.23
IUPAC Name(4-benzhydrylpiperazin-1-yl)-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]methanone
SMILESO=C(C1CCN(Cc2ccc(Cl)cc2F)CC1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C30H33ClFN3O/c31-27-12-11-26(28(32)21-27)22-33-15-13-25(14-16-33)30(36)35-19-17-34(18-20-35)29(23-7-3-1-4-8-23)24-9-5-2-6-10-24/h1-12,21,25,29H,13-20,22H2
InChIKeyDWEFENJLDQLNEX-UHFFFAOYSA-N
XLogP5.62
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.07
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4-benzhydrylpiperazin-1-yl)-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]methanone with MolForge

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Related Compounds

(4-benzhydrylpiperazin-1-yl)-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methanone
CID 2903813
(4-benzhydrylpiperazin-1-yl)-[(3S)-1-[(2,4-dichlorophenyl)methyl]piperidin-3-yl]methanone
CID 93492390
1-[(4-chloro-2-fluorophenyl)methyl]-N-phenylpiperidine-4-carboxamide
CID 99826811
1-[(4-chloro-2-fluorophenyl)methyl]-N-[(1R)-1-phenylpropyl]piperidine-4-carboxamide
CID 100686841
(4-benzhydrylpiperazin-1-yl)-[(3R)-1-[(4-chlorophenyl)methyl]piperidin-3-yl]methanone
CID 92851226
[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 100684966
[4-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]piperazin-1-yl]-cyclopropylmethanone
CID 56668892
1-[(4-chloro-2-fluorophenyl)methyl]-N-(4-phenoxyphenyl)piperidine-4-carboxamide
CID 100683953
[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-(2-methyl-2,3-dihydroindol-1-yl)methanone
CID 133189718
1-[(4-chloro-2-fluorophenyl)methyl]-N-[(1S)-1-(4-fluorophenyl)ethyl]piperidine-4-carboxamide
CID 100686799
ethyl 4-(4-benzhydrylpiperazine-1-carbonyl)piperidine-1-carboxylate
CID 34292601
cyclobutyl-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 113074078

Frequently Asked Questions

What is the IUPAC name of (4-benzhydrylpiperazin-1-yl)-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]methanone?
The IUPAC name of (4-benzhydrylpiperazin-1-yl)-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]methanone (CID 100685665) is (4-benzhydrylpiperazin-1-yl)-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]methanone.
What is the SMILES notation for (4-benzhydrylpiperazin-1-yl)-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]methanone?
The canonical SMILES for (4-benzhydrylpiperazin-1-yl)-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]methanone is O=C(C1CCN(Cc2ccc(Cl)cc2F)CC1)N1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of (4-benzhydrylpiperazin-1-yl)-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]methanone?
The InChIKey is DWEFENJLDQLNEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClFN3O/c31-27-12-11-26(28(32)21-27)22-33-15-13-25(14-16-33)30(36)35-19-17-34(18-20-35)29(23-7-3-1-4-8-23)24-9-5-2-6-10-24/h1-12,21,25,29H,13-20,22H2.
What are the key properties of (4-benzhydrylpiperazin-1-yl)-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]methanone?
(4-benzhydrylpiperazin-1-yl)-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]methanone has a molecular weight of 506.07 g/mol, XLogP of 5.62, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzhydrylpiperazin-1-yl)-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]methanone is sourced from PubChem (CID 100685665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).