2-(3,5-difluoroanilino)-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide

C18H17F5N4O2 — CID 10341839

IUPAC2-(3,5-difluoroanilino)-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide
SMILESO=C(NCC1CCOCC1)c1cnc(Nc2cc(F)cc(F)c2)nc1C(F)(F)F
InChIInChI=1S/C18H17F5N4O2/c19-11-5-12(20)7-13(6-11)26-17-25-9-14(15(27-17)18(21,22)23)16(28)24-8-10-1-3-29-4-2-10/h5-7,9-10H,1-4,8H2,(H,24,28)(H,25,26,27)
InChIKeySUQCZNPRHQYYQJ-UHFFFAOYSA-N
MW416.35 g/mol
LogP3.67
Rot. Bonds5

About 2-(3,5-difluoroanilino)-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide

2-(3,5-difluoroanilino)-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide (PubChem CID 10341839) has the molecular formula C18H17F5N4O2 and a molecular weight of 416.35 g/mol. Its IUPAC name is 2-(3,5-difluoroanilino)-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(3,5-difluoroanilino)-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide
PubChem CID10341839
Molecular FormulaC18H17F5N4O2
Molecular Weight416.35 g/mol
Exact Mass416.13
IUPAC Name2-(3,5-difluoroanilino)-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide
SMILESO=C(NCC1CCOCC1)c1cnc(Nc2cc(F)cc(F)c2)nc1C(F)(F)F
InChIInChI=1S/C18H17F5N4O2/c19-11-5-12(20)7-13(6-11)26-17-25-9-14(15(27-17)18(21,22)23)16(28)24-8-10-1-3-29-4-2-10/h5-7,9-10H,1-4,8H2,(H,24,28)(H,25,26,27)
InChIKeySUQCZNPRHQYYQJ-UHFFFAOYSA-N
XLogP3.67
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.35
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-difluoroanilino)-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide?
The IUPAC name of 2-(3,5-difluoroanilino)-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide (CID 10341839) is 2-(3,5-difluoroanilino)-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-(3,5-difluoroanilino)-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide?
The canonical SMILES for 2-(3,5-difluoroanilino)-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide is O=C(NCC1CCOCC1)c1cnc(Nc2cc(F)cc(F)c2)nc1C(F)(F)F.
What is the InChIKey of 2-(3,5-difluoroanilino)-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide?
The InChIKey is SUQCZNPRHQYYQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F5N4O2/c19-11-5-12(20)7-13(6-11)26-17-25-9-14(15(27-17)18(21,22)23)16(28)24-8-10-1-3-29-4-2-10/h5-7,9-10H,1-4,8H2,(H,24,28)(H,25,26,27).
What are the key properties of 2-(3,5-difluoroanilino)-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide?
2-(3,5-difluoroanilino)-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide has a molecular weight of 416.35 g/mol, XLogP of 3.67, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-difluoroanilino)-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 10341839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).