1-[2-cyclobutyl-5-[4-(4-ethynylphenyl)-4-fluoropiperidine-1-carbonyl]-4-methylphenyl]-3-[(3S)-oxolan-3-yl]urea

C30H34FN3O3 — CID 167709003

IUPAC1-[2-cyclobutyl-5-[4-(4-ethynylphenyl)-4-fluoropiperidine-1-carbonyl]-4-methylphenyl]-3-[(3S)-oxolan-3-yl]urea
SMILESC#Cc1ccc(C2(F)CCN(C(=O)c3cc(NC(=O)N[C@H]4CCOC4)c(C4CCC4)cc3C)CC2)cc1
InChIInChI=1S/C30H34FN3O3/c1-3-21-7-9-23(10-8-21)30(31)12-14-34(15-13-30)28(35)25-18-27(26(17-20(25)2)22-5-4-6-22)33-29(36)32-24-11-16-37-19-24/h1,7-10,17-18,22,24H,4-6,11-16,19H2,2H3,(H2,32,33,36)/t24-/m0/s1
InChIKeyXDOLBINFGBBTTR-DEOSSOPVSA-N
MW503.62 g/mol
LogP5.26
Rot. Bonds5

About 1-[2-cyclobutyl-5-[4-(4-ethynylphenyl)-4-fluoropiperidine-1-carbonyl]-4-methylphenyl]-3-[(3S)-oxolan-3-yl]urea

1-[2-cyclobutyl-5-[4-(4-ethynylphenyl)-4-fluoropiperidine-1-carbonyl]-4-methylphenyl]-3-[(3S)-oxolan-3-yl]urea (PubChem CID 167709003) has the molecular formula C30H34FN3O3 and a molecular weight of 503.62 g/mol. Its IUPAC name is 1-[2-cyclobutyl-5-[4-(4-ethynylphenyl)-4-fluoropiperidine-1-carbonyl]-4-methylphenyl]-3-[(3S)-oxolan-3-yl]urea.

Molecular Properties

Compound Name1-[2-cyclobutyl-5-[4-(4-ethynylphenyl)-4-fluoropiperidine-1-carbonyl]-4-methylphenyl]-3-[(3S)-oxolan-3-yl]urea
PubChem CID167709003
Molecular FormulaC30H34FN3O3
Molecular Weight503.62 g/mol
Exact Mass503.26
IUPAC Name1-[2-cyclobutyl-5-[4-(4-ethynylphenyl)-4-fluoropiperidine-1-carbonyl]-4-methylphenyl]-3-[(3S)-oxolan-3-yl]urea
SMILESC#Cc1ccc(C2(F)CCN(C(=O)c3cc(NC(=O)N[C@H]4CCOC4)c(C4CCC4)cc3C)CC2)cc1
InChIInChI=1S/C30H34FN3O3/c1-3-21-7-9-23(10-8-21)30(31)12-14-34(15-13-30)28(35)25-18-27(26(17-20(25)2)22-5-4-6-22)33-29(36)32-24-11-16-37-19-24/h1,7-10,17-18,22,24H,4-6,11-16,19H2,2H3,(H2,32,33,36)/t24-/m0/s1
InChIKeyXDOLBINFGBBTTR-DEOSSOPVSA-N
XLogP5.26
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.62
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

oxolan-3-yl N-[5-[4-(4-cyanophenyl)-4-fluoropiperidine-1-carbonyl]-2,4-dimethylphenyl]carbamate
CID 77466261
1-[5-[[4-(4-cyanophenyl)-4-fluoropiperidin-1-yl]-hydroxymethyl]-2-methylphenyl]-3-[(3S)-oxolan-3-yl]urea
CID 130217001
4-[1-[2,4-dimethyl-5-[2-methyl-1-[[(E)-1-(oxan-4-yl)prop-1-enyl]amino]prop-1-enyl]benzoyl]-4-fluoropiperidin-4-yl]benzonitrile
CID 155312990
1-(3-chloro-2-methylphenyl)-3-(oxolan-3-yl)urea
CID 115758945
4-[4-fluoro-1-[4-methyl-3-[3-[[(3R)-oxolan-3-yl]amino]-1H-1,2,4-triazol-5-yl]benzoyl]piperidin-4-yl]benzonitrile
CID 70872263
4-[1-[5-(2-butyl-1H-imidazol-5-yl)-4-cyclobutyl-2-methylbenzoyl]-4-fluoropiperidin-4-yl]benzonitrile
CID 134513333
[4-cyclobutyl-5-[1-(ethoxyamino)-2H-triazet-4-yl]-2-methylphenyl]-[4-fluoro-4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 130216736
1-(2,3-dimethylphenyl)-3-(oxolan-3-yl)urea
CID 115758902
[4-cyclobutyl-5-(5-ethyl-1H-pyrazol-3-yl)-2-methylphenyl]-[4-(4-ethynylphenyl)piperidin-1-yl]methanone
CID 157289205
1-(3-fluoro-2-methylphenyl)-3-(oxolan-3-yl)urea
CID 113322039
6-chloro-N-[5-[4-(4-cyanophenyl)-4-fluoropiperidine-1-carbonyl]-2-ethyl-4-methylphenyl]pyridine-3-carboxamide
CID 121276337
1-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-cyclobutylphenyl]-3-[[(3R)-oxolan-3-yl]methyl]urea
CID 129101762

Frequently Asked Questions

What is the IUPAC name of 1-[2-cyclobutyl-5-[4-(4-ethynylphenyl)-4-fluoropiperidine-1-carbonyl]-4-methylphenyl]-3-[(3S)-oxolan-3-yl]urea?
The IUPAC name of 1-[2-cyclobutyl-5-[4-(4-ethynylphenyl)-4-fluoropiperidine-1-carbonyl]-4-methylphenyl]-3-[(3S)-oxolan-3-yl]urea (CID 167709003) is 1-[2-cyclobutyl-5-[4-(4-ethynylphenyl)-4-fluoropiperidine-1-carbonyl]-4-methylphenyl]-3-[(3S)-oxolan-3-yl]urea.
What is the SMILES notation for 1-[2-cyclobutyl-5-[4-(4-ethynylphenyl)-4-fluoropiperidine-1-carbonyl]-4-methylphenyl]-3-[(3S)-oxolan-3-yl]urea?
The canonical SMILES for 1-[2-cyclobutyl-5-[4-(4-ethynylphenyl)-4-fluoropiperidine-1-carbonyl]-4-methylphenyl]-3-[(3S)-oxolan-3-yl]urea is C#Cc1ccc(C2(F)CCN(C(=O)c3cc(NC(=O)N[C@H]4CCOC4)c(C4CCC4)cc3C)CC2)cc1.
What is the InChIKey of 1-[2-cyclobutyl-5-[4-(4-ethynylphenyl)-4-fluoropiperidine-1-carbonyl]-4-methylphenyl]-3-[(3S)-oxolan-3-yl]urea?
The InChIKey is XDOLBINFGBBTTR-DEOSSOPVSA-N. The full InChI is InChI=1S/C30H34FN3O3/c1-3-21-7-9-23(10-8-21)30(31)12-14-34(15-13-30)28(35)25-18-27(26(17-20(25)2)22-5-4-6-22)33-29(36)32-24-11-16-37-19-24/h1,7-10,17-18,22,24H,4-6,11-16,19H2,2H3,(H2,32,33,36)/t24-/m0/s1.
What are the key properties of 1-[2-cyclobutyl-5-[4-(4-ethynylphenyl)-4-fluoropiperidine-1-carbonyl]-4-methylphenyl]-3-[(3S)-oxolan-3-yl]urea?
1-[2-cyclobutyl-5-[4-(4-ethynylphenyl)-4-fluoropiperidine-1-carbonyl]-4-methylphenyl]-3-[(3S)-oxolan-3-yl]urea has a molecular weight of 503.62 g/mol, XLogP of 5.26, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-cyclobutyl-5-[4-(4-ethynylphenyl)-4-fluoropiperidine-1-carbonyl]-4-methylphenyl]-3-[(3S)-oxolan-3-yl]urea is sourced from PubChem (CID 167709003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).