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

C24H21ClF5N3O — CID 58920330

IUPAC1-[(1S)-1-(5-chloro-2-pyridinyl)-2-(2-fluorophenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)N[C@@](Cc1ccccc1F)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1
InChIInChI=1S/C24H21ClF5N3O/c1-14(2)32-22(34)33-23(21-8-7-18(25)13-31-21,12-15-5-3-4-6-20(15)27)16-9-17(24(28,29)30)11-19(26)10-16/h3-11,13-14H,12H2,1-2H3,(H2,32,33,34)/t23-/m0/s1
InChIKeyXLQXJIDFCAATCY-QHCPKHFHSA-N
MW497.90 g/mol
LogP6.23
Rot. Bonds6

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

1-[(1S)-1-(5-chloro-2-pyridinyl)-2-(2-fluorophenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-3-propan-2-ylurea (PubChem CID 58920330) has the molecular formula C24H21ClF5N3O and a molecular weight of 497.90 g/mol. Its IUPAC name is 1-[(1S)-1-(5-chloro-2-pyridinyl)-2-(2-fluorophenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[(1S)-1-(5-chloro-2-pyridinyl)-2-(2-fluorophenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-3-propan-2-ylurea
PubChem CID58920330
Molecular FormulaC24H21ClF5N3O
Molecular Weight497.90 g/mol
Exact Mass497.13
IUPAC Name1-[(1S)-1-(5-chloro-2-pyridinyl)-2-(2-fluorophenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)N[C@@](Cc1ccccc1F)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1
InChIInChI=1S/C24H21ClF5N3O/c1-14(2)32-22(34)33-23(21-8-7-18(25)13-31-21,12-15-5-3-4-6-20(15)27)16-9-17(24(28,29)30)11-19(26)10-16/h3-11,13-14H,12H2,1-2H3,(H2,32,33,34)/t23-/m0/s1
InChIKeyXLQXJIDFCAATCY-QHCPKHFHSA-N
XLogP6.23
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.90
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(5-chloro-2-pyridinyl)-2-(2-fluorophenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-3-propan-2-ylurea?
The IUPAC name of 1-[(1S)-1-(5-chloro-2-pyridinyl)-2-(2-fluorophenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-3-propan-2-ylurea (CID 58920330) is 1-[(1S)-1-(5-chloro-2-pyridinyl)-2-(2-fluorophenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[(1S)-1-(5-chloro-2-pyridinyl)-2-(2-fluorophenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-3-propan-2-ylurea?
The canonical SMILES for 1-[(1S)-1-(5-chloro-2-pyridinyl)-2-(2-fluorophenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-3-propan-2-ylurea is CC(C)NC(=O)N[C@@](Cc1ccccc1F)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1.
What is the InChIKey of 1-[(1S)-1-(5-chloro-2-pyridinyl)-2-(2-fluorophenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-3-propan-2-ylurea?
The InChIKey is XLQXJIDFCAATCY-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H21ClF5N3O/c1-14(2)32-22(34)33-23(21-8-7-18(25)13-31-21,12-15-5-3-4-6-20(15)27)16-9-17(24(28,29)30)11-19(26)10-16/h3-11,13-14H,12H2,1-2H3,(H2,32,33,34)/t23-/m0/s1.
What are the key properties of 1-[(1S)-1-(5-chloro-2-pyridinyl)-2-(2-fluorophenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-3-propan-2-ylurea?
1-[(1S)-1-(5-chloro-2-pyridinyl)-2-(2-fluorophenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-3-propan-2-ylurea has a molecular weight of 497.90 g/mol, XLogP of 6.23, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(5-chloro-2-pyridinyl)-2-(2-fluorophenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-3-propan-2-ylurea is sourced from PubChem (CID 58920330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).