[3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-3-phenylpiperidin-1-yl]-cyclopropylmethanone

C27H33BrN2O — CID 71174196

IUPAC[3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-3-phenylpiperidin-1-yl]-cyclopropylmethanone
SMILESO=C(C1CC1)N1CCCC(c2ccccc2)(C2CCN(Cc3ccc(Br)cc3)CC2)C1
InChIInChI=1S/C27H33BrN2O/c28-25-11-7-21(8-12-25)19-29-17-13-24(14-18-29)27(23-5-2-1-3-6-23)15-4-16-30(20-27)26(31)22-9-10-22/h1-3,5-8,11-12,22,24H,4,9-10,13-20H2
InChIKeySDWRINRKUZXXEK-UHFFFAOYSA-N
MW481.48 g/mol
LogP5.63
Rot. Bonds5

About [3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-3-phenylpiperidin-1-yl]-cyclopropylmethanone

[3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-3-phenylpiperidin-1-yl]-cyclopropylmethanone (PubChem CID 71174196) has the molecular formula C27H33BrN2O and a molecular weight of 481.48 g/mol. Its IUPAC name is [3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-3-phenylpiperidin-1-yl]-cyclopropylmethanone.

Molecular Properties

Compound Name[3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-3-phenylpiperidin-1-yl]-cyclopropylmethanone
PubChem CID71174196
Molecular FormulaC27H33BrN2O
Molecular Weight481.48 g/mol
Exact Mass480.18
IUPAC Name[3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-3-phenylpiperidin-1-yl]-cyclopropylmethanone
SMILESO=C(C1CC1)N1CCCC(c2ccccc2)(C2CCN(Cc3ccc(Br)cc3)CC2)C1
InChIInChI=1S/C27H33BrN2O/c28-25-11-7-21(8-12-25)19-29-17-13-24(14-18-29)27(23-5-2-1-3-6-23)15-4-16-30(20-27)26(31)22-9-10-22/h1-3,5-8,11-12,22,24H,4,9-10,13-20H2
InChIKeySDWRINRKUZXXEK-UHFFFAOYSA-N
XLogP5.63
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.48
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-3-phenylpiperidin-1-yl]-cyclopropylmethanone?
The IUPAC name of [3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-3-phenylpiperidin-1-yl]-cyclopropylmethanone (CID 71174196) is [3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-3-phenylpiperidin-1-yl]-cyclopropylmethanone.
What is the SMILES notation for [3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-3-phenylpiperidin-1-yl]-cyclopropylmethanone?
The canonical SMILES for [3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-3-phenylpiperidin-1-yl]-cyclopropylmethanone is O=C(C1CC1)N1CCCC(c2ccccc2)(C2CCN(Cc3ccc(Br)cc3)CC2)C1.
What is the InChIKey of [3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-3-phenylpiperidin-1-yl]-cyclopropylmethanone?
The InChIKey is SDWRINRKUZXXEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33BrN2O/c28-25-11-7-21(8-12-25)19-29-17-13-24(14-18-29)27(23-5-2-1-3-6-23)15-4-16-30(20-27)26(31)22-9-10-22/h1-3,5-8,11-12,22,24H,4,9-10,13-20H2.
What are the key properties of [3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-3-phenylpiperidin-1-yl]-cyclopropylmethanone?
[3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-3-phenylpiperidin-1-yl]-cyclopropylmethanone has a molecular weight of 481.48 g/mol, XLogP of 5.63, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-3-phenylpiperidin-1-yl]-cyclopropylmethanone is sourced from PubChem (CID 71174196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).