1-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-pyridin-3-ylurea

C26H19ClF4N4O — CID 16740148

IUPAC1-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-pyridin-3-ylurea
SMILESO=C(Nc1cccnc1)N[C@](Cc1ccccc1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1
InChIInChI=1S/C26H19ClF4N4O/c27-20-8-9-23(33-15-20)25(14-17-5-2-1-3-6-17,35-24(36)34-22-7-4-10-32-16-22)18-11-19(26(29,30)31)13-21(28)12-18/h1-13,15-16H,14H2,(H2,34,35,36)/t25-/m1/s1
InChIKeyBLPRNWXTUXBPLW-RUZDIDTESA-N
MW514.91 g/mol
LogP6.60
Rot. Bonds6

About 1-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-pyridin-3-ylurea

1-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-pyridin-3-ylurea (PubChem CID 16740148) has the molecular formula C26H19ClF4N4O and a molecular weight of 514.91 g/mol. Its IUPAC name is 1-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-pyridin-3-ylurea.

Molecular Properties

Compound Name1-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-pyridin-3-ylurea
PubChem CID16740148
Molecular FormulaC26H19ClF4N4O
Molecular Weight514.91 g/mol
Exact Mass514.12
IUPAC Name1-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-pyridin-3-ylurea
SMILESO=C(Nc1cccnc1)N[C@](Cc1ccccc1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1
InChIInChI=1S/C26H19ClF4N4O/c27-20-8-9-23(33-15-20)25(14-17-5-2-1-3-6-17,35-24(36)34-22-7-4-10-32-16-22)18-11-19(26(29,30)31)13-21(28)12-18/h1-13,15-16H,14H2,(H2,34,35,36)/t25-/m1/s1
InChIKeyBLPRNWXTUXBPLW-RUZDIDTESA-N
XLogP6.60
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.91
LogP ≤ 56.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-(2-Chlorophenyl)-6,7-dimethyl-3-quinolyl)-N'-(2,4-difluorophenyl)urea
CID 125289
4,4'-Bis(3-(3-pyridyl)ureido)diphenylmethane
CID 330444
6-Chloro-3-[3-(2,4-difluorophenyl)ureido]-4-phenylquinoline
CID 9978893
1-[4-(2-Chloro-phenyl)-6-methyl-quinolin-3-yl]-3-(2,4-difluoro-phenyl)-urea
CID 9979729
1-[6-Chloro-4-(2-chloro-phenyl)-quinolin-3-yl]-3-(2,4-difluoro-phenyl)-urea
CID 9980883
1-[4-(2-Chloro-phenyl)-6-ethyl-quinolin-3-yl]-3-(2,4-difluoro-phenyl)-urea
CID 10026104
1-[6-Chloro-4-(2-chloro-phenyl)-8-methyl-quinolin-3-yl]-3-(2,4-difluoro-phenyl)-urea
CID 10027157
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-[6-Chloro-4-(3-chloro-phenyl)-quinolin-3-yl]-3-(2,4-difluoro-phenyl)-urea
CID 10321218

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-pyridin-3-ylurea?
The IUPAC name of 1-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-pyridin-3-ylurea (CID 16740148) is 1-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-pyridin-3-ylurea.
What is the SMILES notation for 1-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-pyridin-3-ylurea?
The canonical SMILES for 1-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-pyridin-3-ylurea is O=C(Nc1cccnc1)N[C@](Cc1ccccc1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1.
What is the InChIKey of 1-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-pyridin-3-ylurea?
The InChIKey is BLPRNWXTUXBPLW-RUZDIDTESA-N. The full InChI is InChI=1S/C26H19ClF4N4O/c27-20-8-9-23(33-15-20)25(14-17-5-2-1-3-6-17,35-24(36)34-22-7-4-10-32-16-22)18-11-19(26(29,30)31)13-21(28)12-18/h1-13,15-16H,14H2,(H2,34,35,36)/t25-/m1/s1.
What are the key properties of 1-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-pyridin-3-ylurea?
1-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-pyridin-3-ylurea has a molecular weight of 514.91 g/mol, XLogP of 6.60, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-pyridin-3-ylurea is sourced from PubChem (CID 16740148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).