1-[(1S)-1-(4-chlorophenyl)ethyl]-3-[4-(difluoromethoxy)phenyl]-1-methylurea

C17H17ClF2N2O2 — CID 51944888

IUPAC1-[(1S)-1-(4-chlorophenyl)ethyl]-3-[4-(difluoromethoxy)phenyl]-1-methylurea
SMILESC[C@@H](c1ccc(Cl)cc1)N(C)C(=O)Nc1ccc(OC(F)F)cc1
InChIInChI=1S/C17H17ClF2N2O2/c1-11(12-3-5-13(18)6-4-12)22(2)17(23)21-14-7-9-15(10-8-14)24-16(19)20/h3-11,16H,1-2H3,(H,21,23)/t11-/m0/s1
InChIKeyWVKXSHXVYCOAIZ-NSHDSACASA-N
MW354.78 g/mol
LogP5.17
Rot. Bonds5

About 1-[(1S)-1-(4-chlorophenyl)ethyl]-3-[4-(difluoromethoxy)phenyl]-1-methylurea

1-[(1S)-1-(4-chlorophenyl)ethyl]-3-[4-(difluoromethoxy)phenyl]-1-methylurea (PubChem CID 51944888) has the molecular formula C17H17ClF2N2O2 and a molecular weight of 354.78 g/mol. Its IUPAC name is 1-[(1S)-1-(4-chlorophenyl)ethyl]-3-[4-(difluoromethoxy)phenyl]-1-methylurea.

Molecular Properties

Compound Name1-[(1S)-1-(4-chlorophenyl)ethyl]-3-[4-(difluoromethoxy)phenyl]-1-methylurea
PubChem CID51944888
Molecular FormulaC17H17ClF2N2O2
Molecular Weight354.78 g/mol
Exact Mass354.09
IUPAC Name1-[(1S)-1-(4-chlorophenyl)ethyl]-3-[4-(difluoromethoxy)phenyl]-1-methylurea
SMILESC[C@@H](c1ccc(Cl)cc1)N(C)C(=O)Nc1ccc(OC(F)F)cc1
InChIInChI=1S/C17H17ClF2N2O2/c1-11(12-3-5-13(18)6-4-12)22(2)17(23)21-14-7-9-15(10-8-14)24-16(19)20/h3-11,16H,1-2H3,(H,21,23)/t11-/m0/s1
InChIKeyWVKXSHXVYCOAIZ-NSHDSACASA-N
XLogP5.17
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.78
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-chlorophenyl)-1-[[4-(difluoromethoxy)phenyl]methyl]-1-methylurea
CID 27868239
N-[4-[[[(1S)-1-(4-chlorophenyl)ethyl]-methylcarbamoyl]amino]phenyl]-3-methylbutanamide
CID 51945831
3-amino-1-[1-(4-chlorophenyl)ethyl]-1-methylurea
CID 62979253
3-acetamido-3-(4-chlorophenyl)-N-[4-(difluoromethoxy)phenyl]propanamide
CID 51195341
1,3-bis[4-(difluoromethoxy)phenyl]urea
CID 11537485
N-[4-(difluoromethoxy)phenyl]-2-(6-methoxynaphthalen-2-yl)propanamide
CID 55363194
1-[(1R)-1-(4-chlorophenyl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]-1-methylurea
CID 51935182
2-(2,4-dichlorophenoxy)-N-[4-(difluoromethoxy)phenyl]propanamide
CID 42989366
2-chloro-N-[[4-(difluoromethoxy)phenyl]carbamoyl]propanamide
CID 43328949
N-(4-chlorophenyl)-2-(4-methoxyphenoxy)propanamide
CID 2789590
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 3-acetamido-3-(4-chlorophenyl)propanoate
CID 46818457
N-[(1R)-1-(4-chlorophenyl)ethyl]-2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]acetamide
CID 9023731

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(4-chlorophenyl)ethyl]-3-[4-(difluoromethoxy)phenyl]-1-methylurea?
The IUPAC name of 1-[(1S)-1-(4-chlorophenyl)ethyl]-3-[4-(difluoromethoxy)phenyl]-1-methylurea (CID 51944888) is 1-[(1S)-1-(4-chlorophenyl)ethyl]-3-[4-(difluoromethoxy)phenyl]-1-methylurea.
What is the SMILES notation for 1-[(1S)-1-(4-chlorophenyl)ethyl]-3-[4-(difluoromethoxy)phenyl]-1-methylurea?
The canonical SMILES for 1-[(1S)-1-(4-chlorophenyl)ethyl]-3-[4-(difluoromethoxy)phenyl]-1-methylurea is C[C@@H](c1ccc(Cl)cc1)N(C)C(=O)Nc1ccc(OC(F)F)cc1.
What is the InChIKey of 1-[(1S)-1-(4-chlorophenyl)ethyl]-3-[4-(difluoromethoxy)phenyl]-1-methylurea?
The InChIKey is WVKXSHXVYCOAIZ-NSHDSACASA-N. The full InChI is InChI=1S/C17H17ClF2N2O2/c1-11(12-3-5-13(18)6-4-12)22(2)17(23)21-14-7-9-15(10-8-14)24-16(19)20/h3-11,16H,1-2H3,(H,21,23)/t11-/m0/s1.
What are the key properties of 1-[(1S)-1-(4-chlorophenyl)ethyl]-3-[4-(difluoromethoxy)phenyl]-1-methylurea?
1-[(1S)-1-(4-chlorophenyl)ethyl]-3-[4-(difluoromethoxy)phenyl]-1-methylurea has a molecular weight of 354.78 g/mol, XLogP of 5.17, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(4-chlorophenyl)ethyl]-3-[4-(difluoromethoxy)phenyl]-1-methylurea is sourced from PubChem (CID 51944888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).