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

C18H18ClF4N3O — CID 58920060

IUPAC1-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)N[C@](C)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1
InChIInChI=1S/C18H18ClF4N3O/c1-10(2)25-16(27)26-17(3,15-5-4-13(19)9-24-15)11-6-12(18(21,22)23)8-14(20)7-11/h4-10H,1-3H3,(H2,25,26,27)/t17-/m1/s1
InChIKeyICBNDPYMOFTKHC-QGZVFWFLSA-N
MW403.81 g/mol
LogP4.86
Rot. Bonds4

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

1-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-3-propan-2-ylurea (PubChem CID 58920060) has the molecular formula C18H18ClF4N3O and a molecular weight of 403.81 g/mol. Its IUPAC name is 1-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-3-propan-2-ylurea
PubChem CID58920060
Molecular FormulaC18H18ClF4N3O
Molecular Weight403.81 g/mol
Exact Mass403.11
IUPAC Name1-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)N[C@](C)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1
InChIInChI=1S/C18H18ClF4N3O/c1-10(2)25-16(27)26-17(3,15-5-4-13(19)9-24-15)11-6-12(18(21,22)23)8-14(20)7-11/h4-10H,1-3H3,(H2,25,26,27)/t17-/m1/s1
InChIKeyICBNDPYMOFTKHC-QGZVFWFLSA-N
XLogP4.86
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.81
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-3-propan-2-ylurea?
The IUPAC name of 1-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-3-propan-2-ylurea (CID 58920060) is 1-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-3-propan-2-ylurea?
The canonical SMILES for 1-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-3-propan-2-ylurea is CC(C)NC(=O)N[C@](C)(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]ethyl]-3-propan-2-ylurea?
The InChIKey is ICBNDPYMOFTKHC-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H18ClF4N3O/c1-10(2)25-16(27)26-17(3,15-5-4-13(19)9-24-15)11-6-12(18(21,22)23)8-14(20)7-11/h4-10H,1-3H3,(H2,25,26,27)/t17-/m1/s1.
What are the key properties of 1-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-3-propan-2-ylurea?
1-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-3-propan-2-ylurea has a molecular weight of 403.81 g/mol, XLogP of 4.86, 4 rotatable bonds, 2 hydrogen bond donors, and 2 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]ethyl]-3-propan-2-ylurea is sourced from PubChem (CID 58920060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).