[1-[(2,4-difluorophenyl)methyl]-6-phenylpiperidin-3-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone

C29H30F3N3O — CID 42868603

IUPAC[1-[(2,4-difluorophenyl)methyl]-6-phenylpiperidin-3-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
SMILESO=C(C1CCC(c2ccccc2)N(Cc2ccc(F)cc2F)C1)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C29H30F3N3O/c30-24-12-10-22(26(32)18-24)19-35-20-23(11-13-27(35)21-6-2-1-3-7-21)29(36)34-16-14-33(15-17-34)28-9-5-4-8-25(28)31/h1-10,12,18,23,27H,11,13-17,19-20H2
InChIKeyUUGKCEZDIYOTCX-UHFFFAOYSA-N
MW493.57 g/mol
LogP5.41
Rot. Bonds5

About [1-[(2,4-difluorophenyl)methyl]-6-phenylpiperidin-3-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone

[1-[(2,4-difluorophenyl)methyl]-6-phenylpiperidin-3-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone (PubChem CID 42868603) has the molecular formula C29H30F3N3O and a molecular weight of 493.57 g/mol. Its IUPAC name is [1-[(2,4-difluorophenyl)methyl]-6-phenylpiperidin-3-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-[(2,4-difluorophenyl)methyl]-6-phenylpiperidin-3-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
PubChem CID42868603
Molecular FormulaC29H30F3N3O
Molecular Weight493.57 g/mol
Exact Mass493.23
IUPAC Name[1-[(2,4-difluorophenyl)methyl]-6-phenylpiperidin-3-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
SMILESO=C(C1CCC(c2ccccc2)N(Cc2ccc(F)cc2F)C1)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C29H30F3N3O/c30-24-12-10-22(26(32)18-24)19-35-20-23(11-13-27(35)21-6-2-1-3-7-21)29(36)34-16-14-33(15-17-34)28-9-5-4-8-25(28)31/h1-10,12,18,23,27H,11,13-17,19-20H2
InChIKeyUUGKCEZDIYOTCX-UHFFFAOYSA-N
XLogP5.41
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.57
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[1-benzyl-6-(4-fluorophenyl)piperidin-3-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 42870479
N-(cyclopropylmethyl)-1-[(2,4-difluorophenyl)methyl]-6-phenylpiperidine-3-carboxamide
CID 42868602
cyclopropyl-[4-[4-(2-fluorophenyl)piperazine-1-carbonyl]piperidin-1-yl]methanone
CID 34228816
[1-benzyl-4-[(2,4-difluorophenyl)methylamino]pyrrolidin-2-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone
CID 68722071
[4-(4-fluorophenyl)piperazin-1-yl]-[1-(2-fluorophenyl)piperidin-4-yl]methanone
CID 17152590
N-benzyl-3-[4-(2-fluorophenyl)piperazine-1-carbonyl]-5-phenylpiperidine-1-carboxamide
CID 46069411
2,2,2-trifluoro-1-[3-[4-(2-fluorophenyl)piperazine-1-carbonyl]piperidin-1-yl]ethanone
CID 110344243
(1S,2S,3S,4R)-3-[4-(2-fluorophenyl)piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 51398785
(1R,2S,3S,4R)-3-[4-(2-fluorophenyl)piperazine-1-carbonyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 98301617
2-adamantyl-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 51191557
N-(2,4-difluorophenyl)-5-(morpholine-4-carbonyl)-2-phenylpiperidine-1-carboxamide
CID 42849549
[1-[(2,4-dimethoxyphenyl)methyl]piperidin-4-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 2903698

Frequently Asked Questions

What is the IUPAC name of [1-[(2,4-difluorophenyl)methyl]-6-phenylpiperidin-3-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone?
The IUPAC name of [1-[(2,4-difluorophenyl)methyl]-6-phenylpiperidin-3-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone (CID 42868603) is [1-[(2,4-difluorophenyl)methyl]-6-phenylpiperidin-3-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [1-[(2,4-difluorophenyl)methyl]-6-phenylpiperidin-3-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone?
The canonical SMILES for [1-[(2,4-difluorophenyl)methyl]-6-phenylpiperidin-3-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone is O=C(C1CCC(c2ccccc2)N(Cc2ccc(F)cc2F)C1)N1CCN(c2ccccc2F)CC1.
What is the InChIKey of [1-[(2,4-difluorophenyl)methyl]-6-phenylpiperidin-3-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone?
The InChIKey is UUGKCEZDIYOTCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F3N3O/c30-24-12-10-22(26(32)18-24)19-35-20-23(11-13-27(35)21-6-2-1-3-7-21)29(36)34-16-14-33(15-17-34)28-9-5-4-8-25(28)31/h1-10,12,18,23,27H,11,13-17,19-20H2.
What are the key properties of [1-[(2,4-difluorophenyl)methyl]-6-phenylpiperidin-3-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone?
[1-[(2,4-difluorophenyl)methyl]-6-phenylpiperidin-3-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone has a molecular weight of 493.57 g/mol, XLogP of 5.41, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2,4-difluorophenyl)methyl]-6-phenylpiperidin-3-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 42868603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).