1-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-(difluoromethoxy)phenyl]-2-phenylethyl]-3-(3-fluorophenyl)urea

C27H21ClF3N3O2 — CID 16739957

IUPAC1-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-(difluoromethoxy)phenyl]-2-phenylethyl]-3-(3-fluorophenyl)urea
SMILESO=C(Nc1cccc(F)c1)N[C@](Cc1ccccc1)(c1cccc(OC(F)F)c1)c1ccc(Cl)cn1
InChIInChI=1S/C27H21ClF3N3O2/c28-20-12-13-24(32-17-20)27(16-18-6-2-1-3-7-18,19-8-4-11-23(14-19)36-25(30)31)34-26(35)33-22-10-5-9-21(29)15-22/h1-15,17,25H,16H2,(H2,33,34,35)/t27-/m1/s1
InChIKeyHSQKUSXEXMHNPE-HHHXNRCGSA-N
MW511.93 g/mol
LogP6.78
Rot. Bonds8

About 1-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-(difluoromethoxy)phenyl]-2-phenylethyl]-3-(3-fluorophenyl)urea

1-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-(difluoromethoxy)phenyl]-2-phenylethyl]-3-(3-fluorophenyl)urea (PubChem CID 16739957) has the molecular formula C27H21ClF3N3O2 and a molecular weight of 511.93 g/mol. Its IUPAC name is 1-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-(difluoromethoxy)phenyl]-2-phenylethyl]-3-(3-fluorophenyl)urea.

Molecular Properties

Compound Name1-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-(difluoromethoxy)phenyl]-2-phenylethyl]-3-(3-fluorophenyl)urea
PubChem CID16739957
Molecular FormulaC27H21ClF3N3O2
Molecular Weight511.93 g/mol
Exact Mass511.13
IUPAC Name1-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-(difluoromethoxy)phenyl]-2-phenylethyl]-3-(3-fluorophenyl)urea
SMILESO=C(Nc1cccc(F)c1)N[C@](Cc1ccccc1)(c1cccc(OC(F)F)c1)c1ccc(Cl)cn1
InChIInChI=1S/C27H21ClF3N3O2/c28-20-12-13-24(32-17-20)27(16-18-6-2-1-3-7-18,19-8-4-11-23(14-19)36-25(30)31)34-26(35)33-22-10-5-9-21(29)15-22/h1-15,17,25H,16H2,(H2,33,34,35)/t27-/m1/s1
InChIKeyHSQKUSXEXMHNPE-HHHXNRCGSA-N
XLogP6.78
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.93
LogP ≤ 56.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-(difluoromethoxy)phenyl]-2-phenylethyl]-3-(3-fluorophenyl)urea?
The IUPAC name of 1-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-(difluoromethoxy)phenyl]-2-phenylethyl]-3-(3-fluorophenyl)urea (CID 16739957) is 1-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-(difluoromethoxy)phenyl]-2-phenylethyl]-3-(3-fluorophenyl)urea.
What is the SMILES notation for 1-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-(difluoromethoxy)phenyl]-2-phenylethyl]-3-(3-fluorophenyl)urea?
The canonical SMILES for 1-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-(difluoromethoxy)phenyl]-2-phenylethyl]-3-(3-fluorophenyl)urea is O=C(Nc1cccc(F)c1)N[C@](Cc1ccccc1)(c1cccc(OC(F)F)c1)c1ccc(Cl)cn1.
What is the InChIKey of 1-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-(difluoromethoxy)phenyl]-2-phenylethyl]-3-(3-fluorophenyl)urea?
The InChIKey is HSQKUSXEXMHNPE-HHHXNRCGSA-N. The full InChI is InChI=1S/C27H21ClF3N3O2/c28-20-12-13-24(32-17-20)27(16-18-6-2-1-3-7-18,19-8-4-11-23(14-19)36-25(30)31)34-26(35)33-22-10-5-9-21(29)15-22/h1-15,17,25H,16H2,(H2,33,34,35)/t27-/m1/s1.
What are the key properties of 1-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-(difluoromethoxy)phenyl]-2-phenylethyl]-3-(3-fluorophenyl)urea?
1-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-(difluoromethoxy)phenyl]-2-phenylethyl]-3-(3-fluorophenyl)urea has a molecular weight of 511.93 g/mol, XLogP of 6.78, 8 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-(difluoromethoxy)phenyl]-2-phenylethyl]-3-(3-fluorophenyl)urea is sourced from PubChem (CID 16739957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).