2-(3-chloro-2-fluoroanilino)-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide

C18H17ClF4N4O2 — CID 10071498

IUPAC2-(3-chloro-2-fluoroanilino)-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide
SMILESO=C(NCC1CCOCC1)c1cnc(Nc2cccc(Cl)c2F)nc1C(F)(F)F
InChIInChI=1S/C18H17ClF4N4O2/c19-12-2-1-3-13(14(12)20)26-17-25-9-11(15(27-17)18(21,22)23)16(28)24-8-10-4-6-29-7-5-10/h1-3,9-10H,4-8H2,(H,24,28)(H,25,26,27)
InChIKeyBUMBTDCRGILJJM-UHFFFAOYSA-N
MW432.81 g/mol
LogP4.19
Rot. Bonds5

About 2-(3-chloro-2-fluoroanilino)-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide

2-(3-chloro-2-fluoroanilino)-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide (PubChem CID 10071498) has the molecular formula C18H17ClF4N4O2 and a molecular weight of 432.81 g/mol. Its IUPAC name is 2-(3-chloro-2-fluoroanilino)-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(3-chloro-2-fluoroanilino)-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide
PubChem CID10071498
Molecular FormulaC18H17ClF4N4O2
Molecular Weight432.81 g/mol
Exact Mass432.10
IUPAC Name2-(3-chloro-2-fluoroanilino)-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide
SMILESO=C(NCC1CCOCC1)c1cnc(Nc2cccc(Cl)c2F)nc1C(F)(F)F
InChIInChI=1S/C18H17ClF4N4O2/c19-12-2-1-3-13(14(12)20)26-17-25-9-11(15(27-17)18(21,22)23)16(28)24-8-10-4-6-29-7-5-10/h1-3,9-10H,4-8H2,(H,24,28)(H,25,26,27)
InChIKeyBUMBTDCRGILJJM-UHFFFAOYSA-N
XLogP4.19
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.81
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2,5-dichloroanilino)-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide
CID 10253142
2-(2-chloroanilino)-N-(cyclobutylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide
CID 59191127
2-(3-cyanoanilino)-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide
CID 10092677
N-(cyclobutylmethyl)-2-(3,4-dichloroanilino)-4-(trifluoromethyl)pyrimidine-5-carboxamide
CID 10251496
6-(2-chloro-6-methylanilino)-N-(oxan-4-ylmethyl)-2-(trifluoromethyl)pyridine-3-carboxamide
CID 142863895
2-(5-chloro-2-methylanilino)-N-(cyclopentylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide
CID 10476800
[2-(2-bromo-4-chloroanilino)-4-(trifluoromethyl)pyrimidin-5-yl] N-(oxan-4-ylmethyl)carbamate
CID 68619661
[2-[2-fluoro-3-(trifluoromethyl)anilino]-4-(trifluoromethyl)pyrimidin-5-yl] N-(cyclohexylmethyl)carbamate
CID 87518376
2-(2,3-difluoroanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid
CID 16719747
[2-(3,5-dichloroanilino)-4-(trifluoromethyl)pyrimidin-5-yl] N-(oxan-4-ylmethyl)carbamate
CID 68619483
6-(4-chloro-2-methylanilino)-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyridine-3-carboxamide
CID 44570575
N-(2-cyclopentylethyl)-2-(3,4-dichloroanilino)-4-(trifluoromethyl)pyrimidine-5-carboxamide
CID 69040190

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-2-fluoroanilino)-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide?
The IUPAC name of 2-(3-chloro-2-fluoroanilino)-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide (CID 10071498) is 2-(3-chloro-2-fluoroanilino)-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-(3-chloro-2-fluoroanilino)-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide?
The canonical SMILES for 2-(3-chloro-2-fluoroanilino)-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide is O=C(NCC1CCOCC1)c1cnc(Nc2cccc(Cl)c2F)nc1C(F)(F)F.
What is the InChIKey of 2-(3-chloro-2-fluoroanilino)-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide?
The InChIKey is BUMBTDCRGILJJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClF4N4O2/c19-12-2-1-3-13(14(12)20)26-17-25-9-11(15(27-17)18(21,22)23)16(28)24-8-10-4-6-29-7-5-10/h1-3,9-10H,4-8H2,(H,24,28)(H,25,26,27).
What are the key properties of 2-(3-chloro-2-fluoroanilino)-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide?
2-(3-chloro-2-fluoroanilino)-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide has a molecular weight of 432.81 g/mol, XLogP of 4.19, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-2-fluoroanilino)-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 10071498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).