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

C26H27FN6O2 — CID 70872263

IUPAC4-[4-fluoro-1-[4-methyl-3-[3-[[(3R)-oxolan-3-yl]amino]-1H-1,2,4-triazol-5-yl]benzoyl]piperidin-4-yl]benzonitrile
SMILESCc1ccc(C(=O)N2CCC(F)(c3ccc(C#N)cc3)CC2)cc1-c1nc(N[C@@H]2CCOC2)n[nH]1
InChIInChI=1S/C26H27FN6O2/c1-17-2-5-19(14-22(17)23-30-25(32-31-23)29-21-8-13-35-16-21)24(34)33-11-9-26(27,10-12-33)20-6-3-18(15-28)4-7-20/h2-7,14,21H,8-13,16H2,1H3,(H2,29,30,31,32)/t21-/m1/s1
InChIKeyJXVRGPLEPIDVLI-OAQYLSRUSA-N
MW474.54 g/mol
LogP3.95
Rot. Bonds5

About 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

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 (PubChem CID 70872263) has the molecular formula C26H27FN6O2 and a molecular weight of 474.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[4-fluoro-1-[4-methyl-3-[3-[[(3R)-oxolan-3-yl]amino]-1H-1,2,4-triazol-5-yl]benzoyl]piperidin-4-yl]benzonitrile
PubChem CID70872263
Molecular FormulaC26H27FN6O2
Molecular Weight474.54 g/mol
Exact Mass474.22
IUPAC Name4-[4-fluoro-1-[4-methyl-3-[3-[[(3R)-oxolan-3-yl]amino]-1H-1,2,4-triazol-5-yl]benzoyl]piperidin-4-yl]benzonitrile
SMILESCc1ccc(C(=O)N2CCC(F)(c3ccc(C#N)cc3)CC2)cc1-c1nc(N[C@@H]2CCOC2)n[nH]1
InChIInChI=1S/C26H27FN6O2/c1-17-2-5-19(14-22(17)23-30-25(32-31-23)29-21-8-13-35-16-21)24(34)33-11-9-26(27,10-12-33)20-6-3-18(15-28)4-7-20/h2-7,14,21H,8-13,16H2,1H3,(H2,29,30,31,32)/t21-/m1/s1
InChIKeyJXVRGPLEPIDVLI-OAQYLSRUSA-N
XLogP3.95
TPSA106.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.54
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

oxolan-3-yl N-[5-[4-(4-cyanophenyl)-4-fluoropiperidine-1-carbonyl]-2,4-dimethylphenyl]carbamate
CID 77466261
2-(azetidin-1-yl)-N-[5-[4-(4-cyanophenyl)-4-fluoropiperidine-1-carbonyl]-2-methylphenyl]pyrimidine-5-carboxamide
CID 70872231
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
4-[1-[3-[4-(methoxymethyl)-5-methyl-1H-imidazol-2-yl]-4-methylbenzoyl]piperidin-4-yl]benzonitrile
CID 123151073
1-[2-cyclobutyl-5-[4-(4-ethynylphenyl)-4-fluoropiperidine-1-carbonyl]-4-methylphenyl]-3-[(3S)-oxolan-3-yl]urea
CID 167709003
4-[1-[4-cyclobutyl-5-(3-methoxy-1H-1,2,4-triazol-5-yl)-2-methylbenzoyl]-3-fluoroazetidin-3-yl]benzonitrile
CID 90030228
4-[1-[4-methyl-3-(6-pyrrolidin-1-yl-1H-benzimidazol-2-yl)benzoyl]piperidin-4-yl]benzonitrile
CID 121277579
5-[5-[3-(4-cyanophenyl)azetidine-1-carbonyl]-2-methylphenyl]-2-(4-methoxyoxan-4-yl)-1H-imidazole-4-carbonitrile
CID 90033460
6-chloro-N-[5-[4-(4-cyanophenyl)-4-fluoropiperidine-1-carbonyl]-2-ethyl-4-methylphenyl]pyridine-3-carboxamide
CID 121276337
4-[1-[3-[2-(4-hydroxyoxan-4-yl)-5-methyl-1H-imidazol-4-yl]-4-methylbenzoyl]azetidin-3-yl]benzonitrile
CID 90030114
4-[1-[3-[3-(2-hydroxyethoxy)-4-methyl-1H-pyrazol-5-yl]-4-methylbenzoyl]piperidin-4-yl]benzonitrile
CID 122677163

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(C(=O)N2CCC(F)(c3ccc(C#N)cc3)CC2)cc1-c1nc(N[C@@H]2CCOC2)n[nH]1.
What is the InChIKey of 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?
The InChIKey is JXVRGPLEPIDVLI-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H27FN6O2/c1-17-2-5-19(14-22(17)23-30-25(32-31-23)29-21-8-13-35-16-21)24(34)33-11-9-26(27,10-12-33)20-6-3-18(15-28)4-7-20/h2-7,14,21H,8-13,16H2,1H3,(H2,29,30,31,32)/t21-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 474.54 g/mol, XLogP of 3.95, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 70872263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).