1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]urea

C17H12ClF5N2O — CID 156903031

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]urea
SMILESO=C(Nc1ccc(Cl)c(C(F)(F)F)c1)N[C@@H]1C[C@H]1c1ccc(F)c(F)c1
InChIInChI=1S/C17H12ClF5N2O/c18-12-3-2-9(6-11(12)17(21,22)23)24-16(26)25-15-7-10(15)8-1-4-13(19)14(20)5-8/h1-6,10,15H,7H2,(H2,24,25,26)/t10-,15+/m0/s1
InChIKeyNKRZTZMWJCMCLW-ZUZCIYMTSA-N
MW390.74 g/mol
LogP5.31
Rot. Bonds3

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]urea

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]urea (PubChem CID 156903031) has the molecular formula C17H12ClF5N2O and a molecular weight of 390.74 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]urea.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]urea
PubChem CID156903031
Molecular FormulaC17H12ClF5N2O
Molecular Weight390.74 g/mol
Exact Mass390.06
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]urea
SMILESO=C(Nc1ccc(Cl)c(C(F)(F)F)c1)N[C@@H]1C[C@H]1c1ccc(F)c(F)c1
InChIInChI=1S/C17H12ClF5N2O/c18-12-3-2-9(6-11(12)17(21,22)23)24-16(26)25-15-7-10(15)8-1-4-13(19)14(20)5-8/h1-6,10,15H,7H2,(H2,24,25,26)/t10-,15+/m0/s1
InChIKeyNKRZTZMWJCMCLW-ZUZCIYMTSA-N
XLogP5.31
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.74
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Analyze 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]urea with MolForge

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Related Compounds

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-hydroxy-3-(trifluoromethyl)phenyl]urea
CID 19433222
N-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetamide
CID 78811709
N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(cyclopropylcarbamoylamino)benzamide
CID 39899500
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3,5-dihydroxyphenyl)urea
CID 108895420
1-(3-chlorophenyl)-3-[(1R,2R)-2-(2,6-difluorophenyl)cyclopropyl]urea
CID 97077156
1-(5-chloro-2-methylphenyl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 98000868
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2-fluoro-4-hydroxyphenyl)urea
CID 53465158
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-ethenylurea
CID 108909133
tert-butyl N-[2-(3,4-difluorophenyl)cyclopropyl]carbamate
CID 76555314
2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-N-cyclopropylacetamide
CID 84515951
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-fluoro-4-[(2-methylpropan-2-yl)oxy]phenyl]urea
CID 170149340
N-[4-chloro-3-(trifluoromethyl)phenyl]cyclopropanecarboxamide
CID 3121382

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]urea?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]urea (CID 156903031) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]urea.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]urea?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]urea is O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)N[C@@H]1C[C@H]1c1ccc(F)c(F)c1.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]urea?
The InChIKey is NKRZTZMWJCMCLW-ZUZCIYMTSA-N. The full InChI is InChI=1S/C17H12ClF5N2O/c18-12-3-2-9(6-11(12)17(21,22)23)24-16(26)25-15-7-10(15)8-1-4-13(19)14(20)5-8/h1-6,10,15H,7H2,(H2,24,25,26)/t10-,15+/m0/s1.
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]urea?
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]urea has a molecular weight of 390.74 g/mol, XLogP of 5.31, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]urea is sourced from PubChem (CID 156903031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).