1-[2,2-difluoro-2-[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]-3-phenylurea

C22H16F5N5O2 — CID 58118925

IUPAC1-[2,2-difluoro-2-[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]-3-phenylurea
SMILESO=C(NCC(F)(F)c1nnc2ccc(-c3ccc(OC(F)(F)F)cc3)cn12)Nc1ccccc1
InChIInChI=1S/C22H16F5N5O2/c23-21(24,13-28-20(33)29-16-4-2-1-3-5-16)19-31-30-18-11-8-15(12-32(18)19)14-6-9-17(10-7-14)34-22(25,26)27/h1-12H,13H2,(H2,28,29,33)
InChIKeyTWDGVPYRLAKTDU-UHFFFAOYSA-N
MW477.39 g/mol
LogP5.21
Rot. Bonds6

About 1-[2,2-difluoro-2-[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]-3-phenylurea

1-[2,2-difluoro-2-[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]-3-phenylurea (PubChem CID 58118925) has the molecular formula C22H16F5N5O2 and a molecular weight of 477.39 g/mol. Its IUPAC name is 1-[2,2-difluoro-2-[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]-3-phenylurea.

Molecular Properties

Compound Name1-[2,2-difluoro-2-[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]-3-phenylurea
PubChem CID58118925
Molecular FormulaC22H16F5N5O2
Molecular Weight477.39 g/mol
Exact Mass477.12
IUPAC Name1-[2,2-difluoro-2-[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]-3-phenylurea
SMILESO=C(NCC(F)(F)c1nnc2ccc(-c3ccc(OC(F)(F)F)cc3)cn12)Nc1ccccc1
InChIInChI=1S/C22H16F5N5O2/c23-21(24,13-28-20(33)29-16-4-2-1-3-5-16)19-31-30-18-11-8-15(12-32(18)19)14-6-9-17(10-7-14)34-22(25,26)27/h1-12H,13H2,(H2,28,29,33)
InChIKeyTWDGVPYRLAKTDU-UHFFFAOYSA-N
XLogP5.21
TPSA80.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.39
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2,2-difluoro-2-[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]-3-phenylurea?
The IUPAC name of 1-[2,2-difluoro-2-[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]-3-phenylurea (CID 58118925) is 1-[2,2-difluoro-2-[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]-3-phenylurea.
What is the SMILES notation for 1-[2,2-difluoro-2-[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]-3-phenylurea?
The canonical SMILES for 1-[2,2-difluoro-2-[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]-3-phenylurea is O=C(NCC(F)(F)c1nnc2ccc(-c3ccc(OC(F)(F)F)cc3)cn12)Nc1ccccc1.
What is the InChIKey of 1-[2,2-difluoro-2-[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]-3-phenylurea?
The InChIKey is TWDGVPYRLAKTDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F5N5O2/c23-21(24,13-28-20(33)29-16-4-2-1-3-5-16)19-31-30-18-11-8-15(12-32(18)19)14-6-9-17(10-7-14)34-22(25,26)27/h1-12H,13H2,(H2,28,29,33).
What are the key properties of 1-[2,2-difluoro-2-[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]-3-phenylurea?
1-[2,2-difluoro-2-[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]-3-phenylurea has a molecular weight of 477.39 g/mol, XLogP of 5.21, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,2-difluoro-2-[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]-3-phenylurea is sourced from PubChem (CID 58118925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).