1-[2,4-dichloro-5-(trifluoromethyl)phenyl]-3-[1-[2-[5-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]urea

C24H24Cl2F3N7O3 — CID 174221854

IUPAC1-[2,4-dichloro-5-(trifluoromethyl)phenyl]-3-[1-[2-[5-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]urea
SMILESCC(NC(=O)Nc1cc(C(F)(F)F)c(Cl)cc1Cl)c1ncnn1-c1ccc(C(=O)N2C[C@@H](C)O[C@@H](C)C2)cn1
InChIInChI=1S/C24H24Cl2F3N7O3/c1-12-9-35(10-13(2)39-12)22(37)15-4-5-20(30-8-15)36-21(31-11-32-36)14(3)33-23(38)34-19-6-16(24(27,28)29)17(25)7-18(19)26/h4-8,11-14H,9-10H2,1-3H3,(H2,33,34,38)/t12-,13+,14?
InChIKeyGFIBDMPSVHRRJR-PBWFPOADSA-N
MW586.40 g/mol
LogP5.12
Rot. Bonds5

About 1-[2,4-dichloro-5-(trifluoromethyl)phenyl]-3-[1-[2-[5-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]urea

1-[2,4-dichloro-5-(trifluoromethyl)phenyl]-3-[1-[2-[5-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]urea (PubChem CID 174221854) has the molecular formula C24H24Cl2F3N7O3 and a molecular weight of 586.40 g/mol. Its IUPAC name is 1-[2,4-dichloro-5-(trifluoromethyl)phenyl]-3-[1-[2-[5-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]urea.

Molecular Properties

Compound Name1-[2,4-dichloro-5-(trifluoromethyl)phenyl]-3-[1-[2-[5-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]urea
PubChem CID174221854
Molecular FormulaC24H24Cl2F3N7O3
Molecular Weight586.40 g/mol
Exact Mass585.13
IUPAC Name1-[2,4-dichloro-5-(trifluoromethyl)phenyl]-3-[1-[2-[5-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]urea
SMILESCC(NC(=O)Nc1cc(C(F)(F)F)c(Cl)cc1Cl)c1ncnn1-c1ccc(C(=O)N2C[C@@H](C)O[C@@H](C)C2)cn1
InChIInChI=1S/C24H24Cl2F3N7O3/c1-12-9-35(10-13(2)39-12)22(37)15-4-5-20(30-8-15)36-21(31-11-32-36)14(3)33-23(38)34-19-6-16(24(27,28)29)17(25)7-18(19)26/h4-8,11-14H,9-10H2,1-3H3,(H2,33,34,38)/t12-,13+,14?
InChIKeyGFIBDMPSVHRRJR-PBWFPOADSA-N
XLogP5.12
TPSA114.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.40
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2,4-dichloro-5-(trifluoromethyl)phenyl]-3-[1-[2-[5-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]urea?
The IUPAC name of 1-[2,4-dichloro-5-(trifluoromethyl)phenyl]-3-[1-[2-[5-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]urea (CID 174221854) is 1-[2,4-dichloro-5-(trifluoromethyl)phenyl]-3-[1-[2-[5-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]urea.
What is the SMILES notation for 1-[2,4-dichloro-5-(trifluoromethyl)phenyl]-3-[1-[2-[5-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]urea?
The canonical SMILES for 1-[2,4-dichloro-5-(trifluoromethyl)phenyl]-3-[1-[2-[5-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]urea is CC(NC(=O)Nc1cc(C(F)(F)F)c(Cl)cc1Cl)c1ncnn1-c1ccc(C(=O)N2C[C@@H](C)O[C@@H](C)C2)cn1.
What is the InChIKey of 1-[2,4-dichloro-5-(trifluoromethyl)phenyl]-3-[1-[2-[5-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]urea?
The InChIKey is GFIBDMPSVHRRJR-PBWFPOADSA-N. The full InChI is InChI=1S/C24H24Cl2F3N7O3/c1-12-9-35(10-13(2)39-12)22(37)15-4-5-20(30-8-15)36-21(31-11-32-36)14(3)33-23(38)34-19-6-16(24(27,28)29)17(25)7-18(19)26/h4-8,11-14H,9-10H2,1-3H3,(H2,33,34,38)/t12-,13+,14?.
What are the key properties of 1-[2,4-dichloro-5-(trifluoromethyl)phenyl]-3-[1-[2-[5-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]urea?
1-[2,4-dichloro-5-(trifluoromethyl)phenyl]-3-[1-[2-[5-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]urea has a molecular weight of 586.40 g/mol, XLogP of 5.12, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,4-dichloro-5-(trifluoromethyl)phenyl]-3-[1-[2-[5-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]urea is sourced from PubChem (CID 174221854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).