(5-bromo-2-pyridinyl) N-[1-(cyclopentanecarbonyl)-5-(4-ethylphenyl)piperidin-3-yl]carbamate

C25H30BrN3O3 — CID 66701321

IUPAC(5-bromo-2-pyridinyl) N-[1-(cyclopentanecarbonyl)-5-(4-ethylphenyl)piperidin-3-yl]carbamate
SMILESCCc1ccc(C2CC(NC(=O)Oc3ccc(Br)cn3)CN(C(=O)C3CCCC3)C2)cc1
InChIInChI=1S/C25H30BrN3O3/c1-2-17-7-9-18(10-8-17)20-13-22(16-29(15-20)24(30)19-5-3-4-6-19)28-25(31)32-23-12-11-21(26)14-27-23/h7-12,14,19-20,22H,2-6,13,15-16H2,1H3,(H,28,31)
InChIKeyBKSNKOKKDZCIMM-UHFFFAOYSA-N
MW500.44 g/mol
LogP5.07
Rot. Bonds5

About (5-bromo-2-pyridinyl) N-[1-(cyclopentanecarbonyl)-5-(4-ethylphenyl)piperidin-3-yl]carbamate

(5-bromo-2-pyridinyl) N-[1-(cyclopentanecarbonyl)-5-(4-ethylphenyl)piperidin-3-yl]carbamate (PubChem CID 66701321) has the molecular formula C25H30BrN3O3 and a molecular weight of 500.44 g/mol. Its IUPAC name is (5-bromo-2-pyridinyl) N-[1-(cyclopentanecarbonyl)-5-(4-ethylphenyl)piperidin-3-yl]carbamate.

Molecular Properties

Compound Name(5-bromo-2-pyridinyl) N-[1-(cyclopentanecarbonyl)-5-(4-ethylphenyl)piperidin-3-yl]carbamate
PubChem CID66701321
Molecular FormulaC25H30BrN3O3
Molecular Weight500.44 g/mol
Exact Mass499.15
IUPAC Name(5-bromo-2-pyridinyl) N-[1-(cyclopentanecarbonyl)-5-(4-ethylphenyl)piperidin-3-yl]carbamate
SMILESCCc1ccc(C2CC(NC(=O)Oc3ccc(Br)cn3)CN(C(=O)C3CCCC3)C2)cc1
InChIInChI=1S/C25H30BrN3O3/c1-2-17-7-9-18(10-8-17)20-13-22(16-29(15-20)24(30)19-5-3-4-6-19)28-25(31)32-23-12-11-21(26)14-27-23/h7-12,14,19-20,22H,2-6,13,15-16H2,1H3,(H,28,31)
InChIKeyBKSNKOKKDZCIMM-UHFFFAOYSA-N
XLogP5.07
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.44
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(cyclopentanecarbonyl)-5-(4-ethylphenyl)piperidin-3-yl] hydrogen carbonate
CID 66701395
1-(cyclopentanecarbonyl)-5-(4-ethylphenyl)-N-prop-2-enylpiperidine-3-carboxamide
CID 42865370
ethyl 1-[1-(cyclopentanecarbonyl)-5-(4-ethylphenyl)piperidine-3-carbonyl]piperidine-3-carboxylate
CID 46065240
(3R,5S)-1-(cyclopentanecarbonyl)-5-(4-ethylphenyl)-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
CID 92995377
cyclopentyl-[3-(4-ethylphenyl)-5-[1-(4-fluorophenyl)imidazol-4-yl]piperidin-1-yl]methanone
CID 174621459
methyl 1-(cyclopentanecarbonyl)-5-(4-ethylphenyl)-N-[3-(4-fluorophenyl)prop-1-en-2-yl]piperidine-3-carboximidate
CID 143810858
1-(3,5-dimethylphenyl)-3-[5-(4-ethylphenyl)-1-(pyrrolidine-1-carbonyl)piperidin-3-yl]urea
CID 46931631
4-[[3-(4-ethylphenyl)pyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 122024709
cyclopentyl-[4-(4-ethylbenzoyl)piperazin-1-yl]methanone
CID 84546397
N-(5-bromo-2-pyridinyl)-1-[2-(4-ethylanilino)-2-oxoethyl]piperidine-4-carboxamide
CID 60548261
[3-[(4-bromophenoxy)methyl]azetidin-1-yl]-cyclobutylmethanone
CID 146015331
methyl N-[3-[4-[4-(2-hydroxypropan-2-yl)phenyl]piperidine-1-carbonyl]cyclobutyl]carbamate
CID 156864271

Frequently Asked Questions

What is the IUPAC name of (5-bromo-2-pyridinyl) N-[1-(cyclopentanecarbonyl)-5-(4-ethylphenyl)piperidin-3-yl]carbamate?
The IUPAC name of (5-bromo-2-pyridinyl) N-[1-(cyclopentanecarbonyl)-5-(4-ethylphenyl)piperidin-3-yl]carbamate (CID 66701321) is (5-bromo-2-pyridinyl) N-[1-(cyclopentanecarbonyl)-5-(4-ethylphenyl)piperidin-3-yl]carbamate.
What is the SMILES notation for (5-bromo-2-pyridinyl) N-[1-(cyclopentanecarbonyl)-5-(4-ethylphenyl)piperidin-3-yl]carbamate?
The canonical SMILES for (5-bromo-2-pyridinyl) N-[1-(cyclopentanecarbonyl)-5-(4-ethylphenyl)piperidin-3-yl]carbamate is CCc1ccc(C2CC(NC(=O)Oc3ccc(Br)cn3)CN(C(=O)C3CCCC3)C2)cc1.
What is the InChIKey of (5-bromo-2-pyridinyl) N-[1-(cyclopentanecarbonyl)-5-(4-ethylphenyl)piperidin-3-yl]carbamate?
The InChIKey is BKSNKOKKDZCIMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30BrN3O3/c1-2-17-7-9-18(10-8-17)20-13-22(16-29(15-20)24(30)19-5-3-4-6-19)28-25(31)32-23-12-11-21(26)14-27-23/h7-12,14,19-20,22H,2-6,13,15-16H2,1H3,(H,28,31).
What are the key properties of (5-bromo-2-pyridinyl) N-[1-(cyclopentanecarbonyl)-5-(4-ethylphenyl)piperidin-3-yl]carbamate?
(5-bromo-2-pyridinyl) N-[1-(cyclopentanecarbonyl)-5-(4-ethylphenyl)piperidin-3-yl]carbamate has a molecular weight of 500.44 g/mol, XLogP of 5.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-2-pyridinyl) N-[1-(cyclopentanecarbonyl)-5-(4-ethylphenyl)piperidin-3-yl]carbamate is sourced from PubChem (CID 66701321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).