oxolan-3-yl N-[5-[4-(4-cyanophenyl)-4-fluoropiperidine-1-carbonyl]-2,4-dimethylphenyl]carbamate

C26H28FN3O4 — CID 77466261

IUPACoxolan-3-yl N-[5-[4-(4-cyanophenyl)-4-fluoropiperidine-1-carbonyl]-2,4-dimethylphenyl]carbamate
SMILESCc1cc(C)c(C(=O)N2CCC(F)(c3ccc(C#N)cc3)CC2)cc1NC(=O)OC1CCOC1
InChIInChI=1S/C26H28FN3O4/c1-17-13-18(2)23(29-25(32)34-21-7-12-33-16-21)14-22(17)24(31)30-10-8-26(27,9-11-30)20-5-3-19(15-28)4-6-20/h3-6,13-14,21H,7-12,16H2,1-2H3,(H,29,32)
InChIKeyXYQQHCXGQAZVQE-UHFFFAOYSA-N
MW465.53 g/mol
LogP4.61
Rot. Bonds4

About oxolan-3-yl N-[5-[4-(4-cyanophenyl)-4-fluoropiperidine-1-carbonyl]-2,4-dimethylphenyl]carbamate

oxolan-3-yl N-[5-[4-(4-cyanophenyl)-4-fluoropiperidine-1-carbonyl]-2,4-dimethylphenyl]carbamate (PubChem CID 77466261) has the molecular formula C26H28FN3O4 and a molecular weight of 465.53 g/mol. Its IUPAC name is oxolan-3-yl N-[5-[4-(4-cyanophenyl)-4-fluoropiperidine-1-carbonyl]-2,4-dimethylphenyl]carbamate.

Molecular Properties

Compound Nameoxolan-3-yl N-[5-[4-(4-cyanophenyl)-4-fluoropiperidine-1-carbonyl]-2,4-dimethylphenyl]carbamate
PubChem CID77466261
Molecular FormulaC26H28FN3O4
Molecular Weight465.53 g/mol
Exact Mass465.21
IUPAC Nameoxolan-3-yl N-[5-[4-(4-cyanophenyl)-4-fluoropiperidine-1-carbonyl]-2,4-dimethylphenyl]carbamate
SMILESCc1cc(C)c(C(=O)N2CCC(F)(c3ccc(C#N)cc3)CC2)cc1NC(=O)OC1CCOC1
InChIInChI=1S/C26H28FN3O4/c1-17-13-18(2)23(29-25(32)34-21-7-12-33-16-21)14-22(17)24(31)30-10-8-26(27,9-11-30)20-5-3-19(15-28)4-6-20/h3-6,13-14,21H,7-12,16H2,1-2H3,(H,29,32)
InChIKeyXYQQHCXGQAZVQE-UHFFFAOYSA-N
XLogP4.61
TPSA91.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.53
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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-[2-cyclobutyl-5-[4-(4-ethynylphenyl)-4-fluoropiperidine-1-carbonyl]-4-methylphenyl]-3-[(3S)-oxolan-3-yl]urea
CID 167709003
azetidine;6-(azetidin-1-yl)-N-[5-[4-(4-cyanophenyl)-4-fluoropiperidine-1-carbonyl]-2,4-dimethylphenyl]pyridine-3-carboxamide;6-chloro-N-[5-[4-(4-cyanophenyl)-4-fluoropiperidine-1-carbonyl]-2,4-dimethylphenyl]pyridine-3-carboxamide;hydrochloride
CID 159701231
6-chloro-N-[5-[4-(4-cyanophenyl)-4-fluoropiperidine-1-carbonyl]-2-ethyl-4-methylphenyl]pyridine-3-carboxamide
CID 121276337
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
[(3S)-oxolan-3-yl] N-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-cyclobutylphenyl]carbamate
CID 66548503
2-methylpropyl N-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2,4-dimethylphenyl]carbamate
CID 24987425
1-[5-[[4-(4-cyanophenyl)-4-fluoropiperidin-1-yl]-hydroxymethyl]-2-methylphenyl]-3-[(3S)-oxolan-3-yl]urea
CID 130217001
2-(azetidin-1-yl)-N-[5-[4-(4-cyanophenyl)-4-fluoropiperidine-1-carbonyl]-2-methylphenyl]pyrimidine-5-carboxamide
CID 70872231
6-(azetidin-1-yl)-N-[5-[4-(5-cyano-2-pyridinyl)-4-fluoropiperidine-1-carbonyl]-2,4-dimethylphenyl]pyridine-3-carboxamide
CID 129101603
4-[1-[2,4-dimethyl-5-[6-[methyl(propan-2-yl)amino]-3-pyridinyl]benzoyl]-4-fluoropiperidin-4-yl]benzonitrile
CID 134513259
N-[5-[4-(4-cyanophenyl)-4-fluoropiperidine-1-carbonyl]-2-fluorophenyl]pyridine-3-carboxamide
CID 140783956

Frequently Asked Questions

What is the IUPAC name of oxolan-3-yl N-[5-[4-(4-cyanophenyl)-4-fluoropiperidine-1-carbonyl]-2,4-dimethylphenyl]carbamate?
The IUPAC name of oxolan-3-yl N-[5-[4-(4-cyanophenyl)-4-fluoropiperidine-1-carbonyl]-2,4-dimethylphenyl]carbamate (CID 77466261) is oxolan-3-yl N-[5-[4-(4-cyanophenyl)-4-fluoropiperidine-1-carbonyl]-2,4-dimethylphenyl]carbamate.
What is the SMILES notation for oxolan-3-yl N-[5-[4-(4-cyanophenyl)-4-fluoropiperidine-1-carbonyl]-2,4-dimethylphenyl]carbamate?
The canonical SMILES for oxolan-3-yl N-[5-[4-(4-cyanophenyl)-4-fluoropiperidine-1-carbonyl]-2,4-dimethylphenyl]carbamate is Cc1cc(C)c(C(=O)N2CCC(F)(c3ccc(C#N)cc3)CC2)cc1NC(=O)OC1CCOC1.
What is the InChIKey of oxolan-3-yl N-[5-[4-(4-cyanophenyl)-4-fluoropiperidine-1-carbonyl]-2,4-dimethylphenyl]carbamate?
The InChIKey is XYQQHCXGQAZVQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN3O4/c1-17-13-18(2)23(29-25(32)34-21-7-12-33-16-21)14-22(17)24(31)30-10-8-26(27,9-11-30)20-5-3-19(15-28)4-6-20/h3-6,13-14,21H,7-12,16H2,1-2H3,(H,29,32).
What are the key properties of oxolan-3-yl N-[5-[4-(4-cyanophenyl)-4-fluoropiperidine-1-carbonyl]-2,4-dimethylphenyl]carbamate?
oxolan-3-yl N-[5-[4-(4-cyanophenyl)-4-fluoropiperidine-1-carbonyl]-2,4-dimethylphenyl]carbamate has a molecular weight of 465.53 g/mol, XLogP of 4.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for oxolan-3-yl N-[5-[4-(4-cyanophenyl)-4-fluoropiperidine-1-carbonyl]-2,4-dimethylphenyl]carbamate is sourced from PubChem (CID 77466261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).