[(3S)-oxolan-3-yl] N-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-cyclobutylphenyl]carbamate

C28H31N3O4 — CID 66548503

IUPAC[(3S)-oxolan-3-yl] N-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-cyclobutylphenyl]carbamate
SMILESN#Cc1ccc(C2CCN(C(=O)c3ccc(C4CCC4)c(NC(=O)O[C@H]4CCOC4)c3)CC2)cc1
InChIInChI=1S/C28H31N3O4/c29-17-19-4-6-20(7-5-19)21-10-13-31(14-11-21)27(32)23-8-9-25(22-2-1-3-22)26(16-23)30-28(33)35-24-12-15-34-18-24/h4-9,16,21-22,24H,1-3,10-15,18H2,(H,30,33)/t24-/m0/s1
InChIKeyLKTMQEJOHUEJJN-DEOSSOPVSA-N
MW473.57 g/mol
LogP5.18
Rot. Bonds5

About [(3S)-oxolan-3-yl] N-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-cyclobutylphenyl]carbamate

[(3S)-oxolan-3-yl] N-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-cyclobutylphenyl]carbamate (PubChem CID 66548503) has the molecular formula C28H31N3O4 and a molecular weight of 473.57 g/mol. Its IUPAC name is [(3S)-oxolan-3-yl] N-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-cyclobutylphenyl]carbamate.

Molecular Properties

Compound Name[(3S)-oxolan-3-yl] N-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-cyclobutylphenyl]carbamate
PubChem CID66548503
Molecular FormulaC28H31N3O4
Molecular Weight473.57 g/mol
Exact Mass473.23
IUPAC Name[(3S)-oxolan-3-yl] N-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-cyclobutylphenyl]carbamate
SMILESN#Cc1ccc(C2CCN(C(=O)c3ccc(C4CCC4)c(NC(=O)O[C@H]4CCOC4)c3)CC2)cc1
InChIInChI=1S/C28H31N3O4/c29-17-19-4-6-20(7-5-19)21-10-13-31(14-11-21)27(32)23-8-9-25(22-2-1-3-22)26(16-23)30-28(33)35-24-12-15-34-18-24/h4-9,16,21-22,24H,1-3,10-15,18H2,(H,30,33)/t24-/m0/s1
InChIKeyLKTMQEJOHUEJJN-DEOSSOPVSA-N
XLogP5.18
TPSA91.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.57
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(3S)-oxolan-3-yl] N-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-cyclobutylphenyl]carbamate with MolForge

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Related Compounds

1-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-cyclobutylphenyl]-3-[[(3R)-oxolan-3-yl]methyl]urea
CID 129101762
5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-cyclobutyl-N-propylbenzamide
CID 130194385
N-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]cyclopentanecarboxamide
CID 25107001
oxolan-3-yl N-[5-[4-(4-cyanophenyl)-4-fluoropiperidine-1-carbonyl]-2,4-dimethylphenyl]carbamate
CID 77466261
N-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]-4-methoxycyclohexane-1-carboxamide
CID 25107185
4-[1-(4-cyclobutyl-5-formyl-2-methylbenzoyl)piperidin-4-yl]benzonitrile
CID 86672547
4-[1-(4-cyclobutyl-2-methylbenzoyl)piperidin-4-yl]benzonitrile
CID 141349847
N-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-fluorophenyl]methanesulfonamide
CID 68943849
1-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]-3-prop-2-ynylurea
CID 25133081
1-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-ethylphenyl]-3-(oxetan-3-yl)urea;1-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]-3-(oxetan-3-yl)urea
CID 69168935
4-[1-[4-cyclobutyl-3-[2-(methoxymethyl)-1H-imidazol-5-yl]benzoyl]piperidin-4-yl]benzonitrile
CID 70907839
N-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]benzenesulfonamide
CID 25153989

Frequently Asked Questions

What is the IUPAC name of [(3S)-oxolan-3-yl] N-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-cyclobutylphenyl]carbamate?
The IUPAC name of [(3S)-oxolan-3-yl] N-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-cyclobutylphenyl]carbamate (CID 66548503) is [(3S)-oxolan-3-yl] N-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-cyclobutylphenyl]carbamate.
What is the SMILES notation for [(3S)-oxolan-3-yl] N-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-cyclobutylphenyl]carbamate?
The canonical SMILES for [(3S)-oxolan-3-yl] N-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-cyclobutylphenyl]carbamate is N#Cc1ccc(C2CCN(C(=O)c3ccc(C4CCC4)c(NC(=O)O[C@H]4CCOC4)c3)CC2)cc1.
What is the InChIKey of [(3S)-oxolan-3-yl] N-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-cyclobutylphenyl]carbamate?
The InChIKey is LKTMQEJOHUEJJN-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H31N3O4/c29-17-19-4-6-20(7-5-19)21-10-13-31(14-11-21)27(32)23-8-9-25(22-2-1-3-22)26(16-23)30-28(33)35-24-12-15-34-18-24/h4-9,16,21-22,24H,1-3,10-15,18H2,(H,30,33)/t24-/m0/s1.
What are the key properties of [(3S)-oxolan-3-yl] N-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-cyclobutylphenyl]carbamate?
[(3S)-oxolan-3-yl] N-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-cyclobutylphenyl]carbamate has a molecular weight of 473.57 g/mol, XLogP of 5.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-oxolan-3-yl] N-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-cyclobutylphenyl]carbamate is sourced from PubChem (CID 66548503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).