1-[(1S)-1-(5-chloro-2-pyridinyl)-2-(2,3-dihydro-1H-1,2,4-triazol-5-yl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-3-(3-fluorophenyl)urea

C23H18ClF5N6O — CID 143473522

About 1-[(1S)-1-(5-chloro-2-pyridinyl)-2-(2,3-dihydro-1H-1,2,4-triazol-5-yl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-3-(3-fluorophenyl)urea

1-[(1S)-1-(5-chloro-2-pyridinyl)-2-(2,3-dihydro-1H-1,2,4-triazol-5-yl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-3-(3-fluorophenyl)urea (PubChem CID 143473522) has the molecular formula C23H18ClF5N6O and a molecular weight of 524.88 g/mol. Its IUPAC name is 1-[(1S)-1-(5-chloro-2-pyridinyl)-2-(2,3-dihydro-1H-1,2,4-triazol-5-yl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-3-(3-fluorophenyl)urea.

Molecular Properties

• Compound Name: 1-[(1S)-1-(5-chloro-2-pyridinyl)-2-(2,3-dihydro-1H-1,2,4-triazol-5-yl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-3-(3-fluorophenyl)urea
• PubChem CID: 143473522
• Molecular Formula: C23H18ClF5N6O
• Molecular Weight: 524.88 g/mol
• Exact Mass: 524.12
• IUPAC Name: 1-[(1S)-1-(5-chloro-2-pyridinyl)-2-(2,3-dihydro-1H-1,2,4-triazol-5-yl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-3-(3-fluorophenyl)urea
• SMILES: O=C(Nc1cccc(F)c1)N[C@@](CC1=NCNN1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1
• InChI: InChI=1S/C23H18ClF5N6O/c24-15-4-5-19(30-11-15)22(10-20-31-12-32-35-20,13-6-14(23(27,28)29)8-17(26)7-13)34-21(36)33-18-3-1-2-16(25)9-18/h1-9,11,32H,10,12H2,(H,31,35)(H2,33,34,36)/t22-/m0/s1
• InChIKey: QKMNUIIYCMCWNM-QFIPXVFZSA-N
• XLogP: 4.95
• TPSA: 90.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.88
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(5-chloro-2-pyridinyl)-2-(2,3-dihydro-1H-1,2,4-triazol-5-yl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-3-(3-fluorophenyl)urea?

The IUPAC name of 1-[(1S)-1-(5-chloro-2-pyridinyl)-2-(2,3-dihydro-1H-1,2,4-triazol-5-yl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-3-(3-fluorophenyl)urea (CID 143473522) is 1-[(1S)-1-(5-chloro-2-pyridinyl)-2-(2,3-dihydro-1H-1,2,4-triazol-5-yl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-3-(3-fluorophenyl)urea.

What is the SMILES notation for 1-[(1S)-1-(5-chloro-2-pyridinyl)-2-(2,3-dihydro-1H-1,2,4-triazol-5-yl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-3-(3-fluorophenyl)urea?

The canonical SMILES for 1-[(1S)-1-(5-chloro-2-pyridinyl)-2-(2,3-dihydro-1H-1,2,4-triazol-5-yl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-3-(3-fluorophenyl)urea is O=C(Nc1cccc(F)c1)N[C@@](CC1=NCNN1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1.

What is the InChIKey of 1-[(1S)-1-(5-chloro-2-pyridinyl)-2-(2,3-dihydro-1H-1,2,4-triazol-5-yl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-3-(3-fluorophenyl)urea?

The InChIKey is QKMNUIIYCMCWNM-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H18ClF5N6O/c24-15-4-5-19(30-11-15)22(10-20-31-12-32-35-20,13-6-14(23(27,28)29)8-17(26)7-13)34-21(36)33-18-3-1-2-16(25)9-18/h1-9,11,32H,10,12H2,(H,31,35)(H2,33,34,36)/t22-/m0/s1.

What are the key properties of 1-[(1S)-1-(5-chloro-2-pyridinyl)-2-(2,3-dihydro-1H-1,2,4-triazol-5-yl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-3-(3-fluorophenyl)urea?

1-[(1S)-1-(5-chloro-2-pyridinyl)-2-(2,3-dihydro-1H-1,2,4-triazol-5-yl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-3-(3-fluorophenyl)urea has a molecular weight of 524.88 g/mol, XLogP of 4.95, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S)-1-(5-chloro-2-pyridinyl)-2-(2,3-dihydro-1H-1,2,4-triazol-5-yl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-3-(3-fluorophenyl)urea is sourced from PubChem (CID 143473522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).