1-[5-cyano-2-(difluoromethoxy)phenyl]-3-[(1S)-2-hydroxy-1-phenylethyl]urea

C17H15F2N3O3 — CID 129375104

IUPAC1-[5-cyano-2-(difluoromethoxy)phenyl]-3-[(1S)-2-hydroxy-1-phenylethyl]urea
SMILESN#Cc1ccc(OC(F)F)c(NC(=O)N[C@H](CO)c2ccccc2)c1
InChIInChI=1S/C17H15F2N3O3/c18-16(19)25-15-7-6-11(9-20)8-13(15)21-17(24)22-14(10-23)12-4-2-1-3-5-12/h1-8,14,16,23H,10H2,(H2,21,22,24)/t14-/m1/s1
InChIKeyWUXWVNHQUCEFAK-CQSZACIVSA-N
MW347.32 g/mol
LogP3.01
Rot. Bonds6

About 1-[5-cyano-2-(difluoromethoxy)phenyl]-3-[(1S)-2-hydroxy-1-phenylethyl]urea

1-[5-cyano-2-(difluoromethoxy)phenyl]-3-[(1S)-2-hydroxy-1-phenylethyl]urea (PubChem CID 129375104) has the molecular formula C17H15F2N3O3 and a molecular weight of 347.32 g/mol. Its IUPAC name is 1-[5-cyano-2-(difluoromethoxy)phenyl]-3-[(1S)-2-hydroxy-1-phenylethyl]urea.

Molecular Properties

Compound Name1-[5-cyano-2-(difluoromethoxy)phenyl]-3-[(1S)-2-hydroxy-1-phenylethyl]urea
PubChem CID129375104
Molecular FormulaC17H15F2N3O3
Molecular Weight347.32 g/mol
Exact Mass347.11
IUPAC Name1-[5-cyano-2-(difluoromethoxy)phenyl]-3-[(1S)-2-hydroxy-1-phenylethyl]urea
SMILESN#Cc1ccc(OC(F)F)c(NC(=O)N[C@H](CO)c2ccccc2)c1
InChIInChI=1S/C17H15F2N3O3/c18-16(19)25-15-7-6-11(9-20)8-13(15)21-17(24)22-14(10-23)12-4-2-1-3-5-12/h1-8,14,16,23H,10H2,(H2,21,22,24)/t14-/m1/s1
InChIKeyWUXWVNHQUCEFAK-CQSZACIVSA-N
XLogP3.01
TPSA94.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.32
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(difluoromethoxy)phenyl]-3-(2-hydroxy-1-phenylethyl)urea
CID 110895833
1-[(2R)-1-cyanobutan-2-yl]-3-[5-cyano-2-(difluoromethoxy)phenyl]urea
CID 99703621
3-[[5-cyano-2-(difluoromethoxy)phenyl]carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 122079232
2-(4-cyanophenoxy)-N-(2-hydroxy-1-phenylethyl)propanamide
CID 110931128
1-[(1S)-1-(3-cyanophenyl)ethyl]-3-[(1S)-2-hydroxy-1-phenylethyl]urea
CID 95969459
1-(2-fluorophenyl)-3-[(1R)-2-hydroxy-1-phenylethyl]urea
CID 103765021
4-cyano-N-[2-(difluoromethoxy)phenyl]-2-fluorobenzamide
CID 953070
3-(difluoromethoxy)-N-(2-hydroxy-1-phenylethyl)benzamide
CID 110931053
1-(2-ethylphenyl)-3-(2-hydroxy-1-phenylethyl)urea
CID 110895839
(2R)-2-(2-chloro-4-cyanophenoxy)-N-[2-(difluoromethoxy)phenyl]propanamide
CID 9384005
1-(3-fluoro-4-methoxyphenyl)-3-(2-hydroxy-1-phenylethyl)urea
CID 110895751
1-(2-hydroxy-1-phenylethyl)-3-(3,4,5-trifluorophenyl)urea
CID 111458987

Frequently Asked Questions

What is the IUPAC name of 1-[5-cyano-2-(difluoromethoxy)phenyl]-3-[(1S)-2-hydroxy-1-phenylethyl]urea?
The IUPAC name of 1-[5-cyano-2-(difluoromethoxy)phenyl]-3-[(1S)-2-hydroxy-1-phenylethyl]urea (CID 129375104) is 1-[5-cyano-2-(difluoromethoxy)phenyl]-3-[(1S)-2-hydroxy-1-phenylethyl]urea.
What is the SMILES notation for 1-[5-cyano-2-(difluoromethoxy)phenyl]-3-[(1S)-2-hydroxy-1-phenylethyl]urea?
The canonical SMILES for 1-[5-cyano-2-(difluoromethoxy)phenyl]-3-[(1S)-2-hydroxy-1-phenylethyl]urea is N#Cc1ccc(OC(F)F)c(NC(=O)N[C@H](CO)c2ccccc2)c1.
What is the InChIKey of 1-[5-cyano-2-(difluoromethoxy)phenyl]-3-[(1S)-2-hydroxy-1-phenylethyl]urea?
The InChIKey is WUXWVNHQUCEFAK-CQSZACIVSA-N. The full InChI is InChI=1S/C17H15F2N3O3/c18-16(19)25-15-7-6-11(9-20)8-13(15)21-17(24)22-14(10-23)12-4-2-1-3-5-12/h1-8,14,16,23H,10H2,(H2,21,22,24)/t14-/m1/s1.
What are the key properties of 1-[5-cyano-2-(difluoromethoxy)phenyl]-3-[(1S)-2-hydroxy-1-phenylethyl]urea?
1-[5-cyano-2-(difluoromethoxy)phenyl]-3-[(1S)-2-hydroxy-1-phenylethyl]urea has a molecular weight of 347.32 g/mol, XLogP of 3.01, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-cyano-2-(difluoromethoxy)phenyl]-3-[(1S)-2-hydroxy-1-phenylethyl]urea is sourced from PubChem (CID 129375104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).