1-benzyl-3-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-1-propan-2-ylurea

C31H28ClF4N3O — CID 16739929

IUPAC1-benzyl-3-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-1-propan-2-ylurea
SMILESCC(C)N(Cc1ccccc1)C(=O)N[C@@](Cc1ccccc1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1
InChIInChI=1S/C31H28ClF4N3O/c1-21(2)39(20-23-11-7-4-8-12-23)29(40)38-30(18-22-9-5-3-6-10-22,28-14-13-26(32)19-37-28)24-15-25(31(34,35)36)17-27(33)16-24/h3-17,19,21H,18,20H2,1-2H3,(H,38,40)/t30-/m0/s1
InChIKeyRGUSWRBGGZRSIS-PMERELPUSA-N
MW570.03 g/mol
LogP8.00
Rot. Bonds8

About 1-benzyl-3-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-1-propan-2-ylurea

1-benzyl-3-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-1-propan-2-ylurea (PubChem CID 16739929) has the molecular formula C31H28ClF4N3O and a molecular weight of 570.03 g/mol. Its IUPAC name is 1-benzyl-3-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-1-propan-2-ylurea.

Molecular Properties

Compound Name1-benzyl-3-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-1-propan-2-ylurea
PubChem CID16739929
Molecular FormulaC31H28ClF4N3O
Molecular Weight570.03 g/mol
Exact Mass569.19
IUPAC Name1-benzyl-3-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-1-propan-2-ylurea
SMILESCC(C)N(Cc1ccccc1)C(=O)N[C@@](Cc1ccccc1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1
InChIInChI=1S/C31H28ClF4N3O/c1-21(2)39(20-23-11-7-4-8-12-23)29(40)38-30(18-22-9-5-3-6-10-22,28-14-13-26(32)19-37-28)24-15-25(31(34,35)36)17-27(33)16-24/h3-17,19,21H,18,20H2,1-2H3,(H,38,40)/t30-/m0/s1
InChIKeyRGUSWRBGGZRSIS-PMERELPUSA-N
XLogP8.00
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.03
LogP ≤ 58.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-((4-Chlorophenyl)ethynyl)benzyl)-3-isopropyl-1-(3-(pyridin-2-ylethynyl)benzyl)urea
CID 53317604
1-(3-((4-Chlorophenyl)ethynyl)benzyl)-3-isopropyl-1-(3-(pyridin-3-ylethynyl)benzyl)urea
CID 53326634
1-[4-(2-Chloro-phenyl)-6-methyl-quinolin-3-yl]-3-(2,4-difluoro-phenyl)-urea
CID 9979729
1-[4-(2-Chloro-phenyl)-6-ethyl-quinolin-3-yl]-3-(2,4-difluoro-phenyl)-urea
CID 10026104
1-[4-(2-Chloro-phenyl)-quinolin-3-yl]-3-(2,4-difluoro-phenyl)-urea
CID 10047136
4-(2-Chlorophenyl)-3-[3-(2,4-difluoro-phenyl)ureido]-6,8-dimethylquinoline
CID 10048726
1-[4-(2-Chloro-phenyl)-6,8-dimethyl-quinolin-3-yl]-3-(2,4,6-trifluoro-phenyl)-urea
CID 10049684
1-[4-(2-Chloro-phenyl)-6-isopropyl-quinolin-3-yl]-3-(2,4-difluoro-phenyl)-urea
CID 10253303
1-[(1S)-1-(5-chloropyridin-2-yl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-cyclohexylurea
CID 16739945
1-[(1S)-1-(5-chloropyridin-2-yl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(4-methylphenyl)ethyl]-3-cyclopentylurea
CID 16740005
2-(3-chloro-4-fluorophenyl)-N-(3,5-difluorophenyl)-1-(pyridin-2-yl)-2,7-diazaspiro[3.5]nonane-7-carboxamide
CID 49863137
1-[(1S)-1-(5-chloropyridin-2-yl)-2-(2-fluorophenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-3-cyclopentylurea
CID 58920059

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-1-propan-2-ylurea?
The IUPAC name of 1-benzyl-3-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-1-propan-2-ylurea (CID 16739929) is 1-benzyl-3-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-1-propan-2-ylurea.
What is the SMILES notation for 1-benzyl-3-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-1-propan-2-ylurea?
The canonical SMILES for 1-benzyl-3-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-1-propan-2-ylurea is CC(C)N(Cc1ccccc1)C(=O)N[C@@](Cc1ccccc1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1.
What is the InChIKey of 1-benzyl-3-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-1-propan-2-ylurea?
The InChIKey is RGUSWRBGGZRSIS-PMERELPUSA-N. The full InChI is InChI=1S/C31H28ClF4N3O/c1-21(2)39(20-23-11-7-4-8-12-23)29(40)38-30(18-22-9-5-3-6-10-22,28-14-13-26(32)19-37-28)24-15-25(31(34,35)36)17-27(33)16-24/h3-17,19,21H,18,20H2,1-2H3,(H,38,40)/t30-/m0/s1.
What are the key properties of 1-benzyl-3-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-1-propan-2-ylurea?
1-benzyl-3-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-1-propan-2-ylurea has a molecular weight of 570.03 g/mol, XLogP of 8.00, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-1-propan-2-ylurea is sourced from PubChem (CID 16739929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).