1-[5-[[4-(4-cyanophenyl)-4-fluoropiperidin-1-yl]-hydroxymethyl]-2-methylphenyl]-3-[(3S)-oxolan-3-yl]urea

C25H29FN4O3 — CID 130217001

IUPAC1-[5-[[4-(4-cyanophenyl)-4-fluoropiperidin-1-yl]-hydroxymethyl]-2-methylphenyl]-3-[(3S)-oxolan-3-yl]urea
SMILESCc1ccc(C(O)N2CCC(F)(c3ccc(C#N)cc3)CC2)cc1NC(=O)N[C@H]1CCOC1
InChIInChI=1S/C25H29FN4O3/c1-17-2-5-19(14-22(17)29-24(32)28-21-8-13-33-16-21)23(31)30-11-9-25(26,10-12-30)20-6-3-18(15-27)4-7-20/h2-7,14,21,23,31H,8-13,16H2,1H3,(H2,28,29,32)/t21-,23?/m0/s1
InChIKeyIQMSAQPJTGTIEW-BBQAJUCSSA-N
MW452.53 g/mol
LogP3.73
Rot. Bonds5

About 1-[5-[[4-(4-cyanophenyl)-4-fluoropiperidin-1-yl]-hydroxymethyl]-2-methylphenyl]-3-[(3S)-oxolan-3-yl]urea

1-[5-[[4-(4-cyanophenyl)-4-fluoropiperidin-1-yl]-hydroxymethyl]-2-methylphenyl]-3-[(3S)-oxolan-3-yl]urea (PubChem CID 130217001) has the molecular formula C25H29FN4O3 and a molecular weight of 452.53 g/mol. Its IUPAC name is 1-[5-[[4-(4-cyanophenyl)-4-fluoropiperidin-1-yl]-hydroxymethyl]-2-methylphenyl]-3-[(3S)-oxolan-3-yl]urea.

Molecular Properties

Compound Name1-[5-[[4-(4-cyanophenyl)-4-fluoropiperidin-1-yl]-hydroxymethyl]-2-methylphenyl]-3-[(3S)-oxolan-3-yl]urea
PubChem CID130217001
Molecular FormulaC25H29FN4O3
Molecular Weight452.53 g/mol
Exact Mass452.22
IUPAC Name1-[5-[[4-(4-cyanophenyl)-4-fluoropiperidin-1-yl]-hydroxymethyl]-2-methylphenyl]-3-[(3S)-oxolan-3-yl]urea
SMILESCc1ccc(C(O)N2CCC(F)(c3ccc(C#N)cc3)CC2)cc1NC(=O)N[C@H]1CCOC1
InChIInChI=1S/C25H29FN4O3/c1-17-2-5-19(14-22(17)29-24(32)28-21-8-13-33-16-21)23(31)30-11-9-25(26,10-12-30)20-6-3-18(15-27)4-7-20/h2-7,14,21,23,31H,8-13,16H2,1H3,(H2,28,29,32)/t21-,23?/m0/s1
InChIKeyIQMSAQPJTGTIEW-BBQAJUCSSA-N
XLogP3.73
TPSA97.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.53
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-cyclobutyl-5-[4-(4-ethynylphenyl)-4-fluoropiperidine-1-carbonyl]-4-methylphenyl]-3-[(3S)-oxolan-3-yl]urea
CID 167709003
oxolan-3-yl N-[5-[4-(4-cyanophenyl)-4-fluoropiperidine-1-carbonyl]-2,4-dimethylphenyl]carbamate
CID 77466261
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
1-(2,3-dimethylphenyl)-3-(oxolan-3-yl)urea
CID 115758902
4-[(5-cyano-2-methylphenyl)carbamoylamino]oxolane-3-carboxylic acid
CID 66239173
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
2-(azetidin-1-yl)-N-[5-[4-(4-cyanophenyl)-4-fluoropiperidine-1-carbonyl]-2-methylphenyl]pyrimidine-5-carboxamide
CID 70872231
1-(3-fluoro-2-methylphenyl)-3-(oxolan-3-yl)urea
CID 113322039
1-(3-chloro-2-methylphenyl)-3-(oxolan-3-yl)urea
CID 115758945
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-(2,5-dimethyl-4-nitrophenyl)-3-(oxolan-3-yl)urea
CID 103145299
1-[4-[(2R)-butan-2-yl]sulfanyl-2-methylphenyl]-3-[(3S)-oxolan-3-yl]urea
CID 97095767

Frequently Asked Questions

What is the IUPAC name of 1-[5-[[4-(4-cyanophenyl)-4-fluoropiperidin-1-yl]-hydroxymethyl]-2-methylphenyl]-3-[(3S)-oxolan-3-yl]urea?
The IUPAC name of 1-[5-[[4-(4-cyanophenyl)-4-fluoropiperidin-1-yl]-hydroxymethyl]-2-methylphenyl]-3-[(3S)-oxolan-3-yl]urea (CID 130217001) is 1-[5-[[4-(4-cyanophenyl)-4-fluoropiperidin-1-yl]-hydroxymethyl]-2-methylphenyl]-3-[(3S)-oxolan-3-yl]urea.
What is the SMILES notation for 1-[5-[[4-(4-cyanophenyl)-4-fluoropiperidin-1-yl]-hydroxymethyl]-2-methylphenyl]-3-[(3S)-oxolan-3-yl]urea?
The canonical SMILES for 1-[5-[[4-(4-cyanophenyl)-4-fluoropiperidin-1-yl]-hydroxymethyl]-2-methylphenyl]-3-[(3S)-oxolan-3-yl]urea is Cc1ccc(C(O)N2CCC(F)(c3ccc(C#N)cc3)CC2)cc1NC(=O)N[C@H]1CCOC1.
What is the InChIKey of 1-[5-[[4-(4-cyanophenyl)-4-fluoropiperidin-1-yl]-hydroxymethyl]-2-methylphenyl]-3-[(3S)-oxolan-3-yl]urea?
The InChIKey is IQMSAQPJTGTIEW-BBQAJUCSSA-N. The full InChI is InChI=1S/C25H29FN4O3/c1-17-2-5-19(14-22(17)29-24(32)28-21-8-13-33-16-21)23(31)30-11-9-25(26,10-12-30)20-6-3-18(15-27)4-7-20/h2-7,14,21,23,31H,8-13,16H2,1H3,(H2,28,29,32)/t21-,23?/m0/s1.
What are the key properties of 1-[5-[[4-(4-cyanophenyl)-4-fluoropiperidin-1-yl]-hydroxymethyl]-2-methylphenyl]-3-[(3S)-oxolan-3-yl]urea?
1-[5-[[4-(4-cyanophenyl)-4-fluoropiperidin-1-yl]-hydroxymethyl]-2-methylphenyl]-3-[(3S)-oxolan-3-yl]urea has a molecular weight of 452.53 g/mol, XLogP of 3.73, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[4-(4-cyanophenyl)-4-fluoropiperidin-1-yl]-hydroxymethyl]-2-methylphenyl]-3-[(3S)-oxolan-3-yl]urea is sourced from PubChem (CID 130217001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).