1-(3-cyanophenyl)-3-[(2R,4R)-4-[(4-fluorophenyl)methyl]piperidin-2-yl]-1-methylurea

C21H23FN4O — CID 70194953

IUPAC1-(3-cyanophenyl)-3-[(2R,4R)-4-[(4-fluorophenyl)methyl]piperidin-2-yl]-1-methylurea
SMILESCN(C(=O)N[C@@H]1C[C@H](Cc2ccc(F)cc2)CCN1)c1cccc(C#N)c1
InChIInChI=1S/C21H23FN4O/c1-26(19-4-2-3-17(12-19)14-23)21(27)25-20-13-16(9-10-24-20)11-15-5-7-18(22)8-6-15/h2-8,12,16,20,24H,9-11,13H2,1H3,(H,25,27)/t16-,20+/m0/s1
InChIKeyHEWDEADHPGRATM-OXJNMPFZSA-N
MW366.44 g/mol
LogP3.41
Rot. Bonds4

About 1-(3-cyanophenyl)-3-[(2R,4R)-4-[(4-fluorophenyl)methyl]piperidin-2-yl]-1-methylurea

1-(3-cyanophenyl)-3-[(2R,4R)-4-[(4-fluorophenyl)methyl]piperidin-2-yl]-1-methylurea (PubChem CID 70194953) has the molecular formula C21H23FN4O and a molecular weight of 366.44 g/mol. Its IUPAC name is 1-(3-cyanophenyl)-3-[(2R,4R)-4-[(4-fluorophenyl)methyl]piperidin-2-yl]-1-methylurea.

Molecular Properties

Compound Name1-(3-cyanophenyl)-3-[(2R,4R)-4-[(4-fluorophenyl)methyl]piperidin-2-yl]-1-methylurea
PubChem CID70194953
Molecular FormulaC21H23FN4O
Molecular Weight366.44 g/mol
Exact Mass366.19
IUPAC Name1-(3-cyanophenyl)-3-[(2R,4R)-4-[(4-fluorophenyl)methyl]piperidin-2-yl]-1-methylurea
SMILESCN(C(=O)N[C@@H]1C[C@H](Cc2ccc(F)cc2)CCN1)c1cccc(C#N)c1
InChIInChI=1S/C21H23FN4O/c1-26(19-4-2-3-17(12-19)14-23)21(27)25-20-13-16(9-10-24-20)11-15-5-7-18(22)8-6-15/h2-8,12,16,20,24H,9-11,13H2,1H3,(H,25,27)/t16-,20+/m0/s1
InChIKeyHEWDEADHPGRATM-OXJNMPFZSA-N
XLogP3.41
TPSA68.16 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2S,5R)-5-benzylpiperidin-2-yl]-1-(3-cyanophenyl)-1-methylurea
CID 154450797
N-(3-cyanophenyl)-1-[(4-fluorophenyl)methyl]-N,5-dimethyltriazole-4-carboxamide
CID 167799924
3-[(2S,5R)-5-benzylpiperidin-2-yl]-1-(3-chlorophenyl)-1-methylurea
CID 142001111
N-(3-cyanophenyl)-N-methylcycloheptanecarboxamide
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3-[[(3-cyanophenyl)-methylcarbamoyl]amino]-2,2-dimethylpropanoic acid
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N-(3-cyanophenyl)-2,2,2-trifluoro-N-methylacetamide
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(2S)-2-(3-cyanophenoxy)-N-[2-(4-fluorophenyl)ethyl]propanamide
CID 7964302
2-amino-N-(3-cyanophenyl)-N-methylpropanamide
CID 62981812
N-(3-cyanophenyl)-N-methyl-3-phenylpropanamide
CID 47407952
N-(3-cyanophenyl)-N-methylthiophene-2-carboxamide
CID 47407929
N-(3-cyanophenyl)-3-[2-(4-fluorophenyl)-1H-indol-3-yl]-N-methylpropanamide
CID 47077347

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyanophenyl)-3-[(2R,4R)-4-[(4-fluorophenyl)methyl]piperidin-2-yl]-1-methylurea?
The IUPAC name of 1-(3-cyanophenyl)-3-[(2R,4R)-4-[(4-fluorophenyl)methyl]piperidin-2-yl]-1-methylurea (CID 70194953) is 1-(3-cyanophenyl)-3-[(2R,4R)-4-[(4-fluorophenyl)methyl]piperidin-2-yl]-1-methylurea.
What is the SMILES notation for 1-(3-cyanophenyl)-3-[(2R,4R)-4-[(4-fluorophenyl)methyl]piperidin-2-yl]-1-methylurea?
The canonical SMILES for 1-(3-cyanophenyl)-3-[(2R,4R)-4-[(4-fluorophenyl)methyl]piperidin-2-yl]-1-methylurea is CN(C(=O)N[C@@H]1C[C@H](Cc2ccc(F)cc2)CCN1)c1cccc(C#N)c1.
What is the InChIKey of 1-(3-cyanophenyl)-3-[(2R,4R)-4-[(4-fluorophenyl)methyl]piperidin-2-yl]-1-methylurea?
The InChIKey is HEWDEADHPGRATM-OXJNMPFZSA-N. The full InChI is InChI=1S/C21H23FN4O/c1-26(19-4-2-3-17(12-19)14-23)21(27)25-20-13-16(9-10-24-20)11-15-5-7-18(22)8-6-15/h2-8,12,16,20,24H,9-11,13H2,1H3,(H,25,27)/t16-,20+/m0/s1.
What are the key properties of 1-(3-cyanophenyl)-3-[(2R,4R)-4-[(4-fluorophenyl)methyl]piperidin-2-yl]-1-methylurea?
1-(3-cyanophenyl)-3-[(2R,4R)-4-[(4-fluorophenyl)methyl]piperidin-2-yl]-1-methylurea has a molecular weight of 366.44 g/mol, XLogP of 3.41, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyanophenyl)-3-[(2R,4R)-4-[(4-fluorophenyl)methyl]piperidin-2-yl]-1-methylurea is sourced from PubChem (CID 70194953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).