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

C22H20Cl2F3N7O3 — CID 171409445

IUPAC1-[2,4-dichloro-5-(trifluoromethyl)phenyl]-3-[(1S)-1-[2-[5-(morpholine-4-carbonyl)-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]urea
SMILESC[C@H](NC(=O)Nc1cc(C(F)(F)F)c(Cl)cc1Cl)c1ncnn1-c1ccc(C(=O)N2CCOCC2)cn1
InChIInChI=1S/C22H20Cl2F3N7O3/c1-12(31-21(36)32-17-8-14(22(25,26)27)15(23)9-16(17)24)19-29-11-30-34(19)18-3-2-13(10-28-18)20(35)33-4-6-37-7-5-33/h2-3,8-12H,4-7H2,1H3,(H2,31,32,36)/t12-/m0/s1
InChIKeyOCMHUPIJQHRWNH-LBPRGKRZSA-N
MW558.35 g/mol
LogP4.34
Rot. Bonds5

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

1-[2,4-dichloro-5-(trifluoromethyl)phenyl]-3-[(1S)-1-[2-[5-(morpholine-4-carbonyl)-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]urea (PubChem CID 171409445) has the molecular formula C22H20Cl2F3N7O3 and a molecular weight of 558.35 g/mol. Its IUPAC name is 1-[2,4-dichloro-5-(trifluoromethyl)phenyl]-3-[(1S)-1-[2-[5-(morpholine-4-carbonyl)-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]urea.

Molecular Properties

Compound Name1-[2,4-dichloro-5-(trifluoromethyl)phenyl]-3-[(1S)-1-[2-[5-(morpholine-4-carbonyl)-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]urea
PubChem CID171409445
Molecular FormulaC22H20Cl2F3N7O3
Molecular Weight558.35 g/mol
Exact Mass557.10
IUPAC Name1-[2,4-dichloro-5-(trifluoromethyl)phenyl]-3-[(1S)-1-[2-[5-(morpholine-4-carbonyl)-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]urea
SMILESC[C@H](NC(=O)Nc1cc(C(F)(F)F)c(Cl)cc1Cl)c1ncnn1-c1ccc(C(=O)N2CCOCC2)cn1
InChIInChI=1S/C22H20Cl2F3N7O3/c1-12(31-21(36)32-17-8-14(22(25,26)27)15(23)9-16(17)24)19-29-11-30-34(19)18-3-2-13(10-28-18)20(35)33-4-6-37-7-5-33/h2-3,8-12H,4-7H2,1H3,(H2,31,32,36)/t12-/m0/s1
InChIKeyOCMHUPIJQHRWNH-LBPRGKRZSA-N
XLogP4.34
TPSA114.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.35
LogP ≤ 54.34
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-[(1S)-1-[2-[5-(morpholine-4-carbonyl)-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]urea?
The IUPAC name of 1-[2,4-dichloro-5-(trifluoromethyl)phenyl]-3-[(1S)-1-[2-[5-(morpholine-4-carbonyl)-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]urea (CID 171409445) is 1-[2,4-dichloro-5-(trifluoromethyl)phenyl]-3-[(1S)-1-[2-[5-(morpholine-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-[(1S)-1-[2-[5-(morpholine-4-carbonyl)-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]urea?
The canonical SMILES for 1-[2,4-dichloro-5-(trifluoromethyl)phenyl]-3-[(1S)-1-[2-[5-(morpholine-4-carbonyl)-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]urea is C[C@H](NC(=O)Nc1cc(C(F)(F)F)c(Cl)cc1Cl)c1ncnn1-c1ccc(C(=O)N2CCOCC2)cn1.
What is the InChIKey of 1-[2,4-dichloro-5-(trifluoromethyl)phenyl]-3-[(1S)-1-[2-[5-(morpholine-4-carbonyl)-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]urea?
The InChIKey is OCMHUPIJQHRWNH-LBPRGKRZSA-N. The full InChI is InChI=1S/C22H20Cl2F3N7O3/c1-12(31-21(36)32-17-8-14(22(25,26)27)15(23)9-16(17)24)19-29-11-30-34(19)18-3-2-13(10-28-18)20(35)33-4-6-37-7-5-33/h2-3,8-12H,4-7H2,1H3,(H2,31,32,36)/t12-/m0/s1.
What are the key properties of 1-[2,4-dichloro-5-(trifluoromethyl)phenyl]-3-[(1S)-1-[2-[5-(morpholine-4-carbonyl)-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]urea?
1-[2,4-dichloro-5-(trifluoromethyl)phenyl]-3-[(1S)-1-[2-[5-(morpholine-4-carbonyl)-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]urea has a molecular weight of 558.35 g/mol, XLogP of 4.34, 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-[(1S)-1-[2-[5-(morpholine-4-carbonyl)-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]urea is sourced from PubChem (CID 171409445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).