N-[4-[[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]oxolane-2-carboxamide

C21H18F3N5O2 — CID 133310440

IUPACN-[4-[[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]oxolane-2-carboxamide
SMILESO=C(Nc1ccc(Nc2cc(C(F)(F)F)nc(-c3ccncc3)n2)cc1)C1CCCO1
InChIInChI=1S/C21H18F3N5O2/c22-21(23,24)17-12-18(29-19(28-17)13-7-9-25-10-8-13)26-14-3-5-15(6-4-14)27-20(30)16-2-1-11-31-16/h3-10,12,16H,1-2,11H2,(H,27,30)(H,26,28,29)
InChIKeyZWROACDFHZJTJR-UHFFFAOYSA-N
MW429.40 g/mol
LogP4.42
Rot. Bonds5

About N-[4-[[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]oxolane-2-carboxamide

N-[4-[[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]oxolane-2-carboxamide (PubChem CID 133310440) has the molecular formula C21H18F3N5O2 and a molecular weight of 429.40 g/mol. Its IUPAC name is N-[4-[[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]oxolane-2-carboxamide.

Molecular Properties

Compound NameN-[4-[[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]oxolane-2-carboxamide
PubChem CID133310440
Molecular FormulaC21H18F3N5O2
Molecular Weight429.40 g/mol
Exact Mass429.14
IUPAC NameN-[4-[[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]oxolane-2-carboxamide
SMILESO=C(Nc1ccc(Nc2cc(C(F)(F)F)nc(-c3ccncc3)n2)cc1)C1CCCO1
InChIInChI=1S/C21H18F3N5O2/c22-21(23,24)17-12-18(29-19(28-17)13-7-9-25-10-8-13)26-14-3-5-15(6-4-14)27-20(30)16-2-1-11-31-16/h3-10,12,16H,1-2,11H2,(H,27,30)(H,26,28,29)
InChIKeyZWROACDFHZJTJR-UHFFFAOYSA-N
XLogP4.42
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.40
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-N-[4-(trifluoromethyl)phenyl]oxolane-2-carboxamide
CID 1245791
N-pyridin-4-yloxetane-2-carboxamide
CID 130979378
N-(4-anilinophenyl)oxolane-2-carboxamide
CID 4690010
N-[4-(3,5-dimethylanilino)phenyl]oxolane-2-carboxamide
CID 112986386
N-[4-(trifluoromethoxy)phenyl]oxolane-2-carboxamide
CID 4878412
(2S)-N-[3-[[(2S)-oxolane-2-carbonyl]amino]phenyl]oxolane-2-carboxamide
CID 7027817
2,2,2-trifluoroethyl N-[4-[[(2S)-oxolane-2-carbonyl]amino]phenyl]carbamate
CID 94033220
N-[4-(3,4-dimethylanilino)phenyl]oxolane-2-carboxamide
CID 112986357
(2S)-N-(4-tert-butylphenyl)oxolane-2-carboxamide
CID 8779725
N-[6-(4-methoxyanilino)-3-pyridinyl]oxolane-2-carboxamide
CID 113019484
N-phenyloxolane-2-carboxamide
CID 3453643
(2R)-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)oxolane-2-carboxamide
CID 1247340

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]oxolane-2-carboxamide?
The IUPAC name of N-[4-[[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]oxolane-2-carboxamide (CID 133310440) is N-[4-[[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]oxolane-2-carboxamide.
What is the SMILES notation for N-[4-[[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]oxolane-2-carboxamide?
The canonical SMILES for N-[4-[[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]oxolane-2-carboxamide is O=C(Nc1ccc(Nc2cc(C(F)(F)F)nc(-c3ccncc3)n2)cc1)C1CCCO1.
What is the InChIKey of N-[4-[[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]oxolane-2-carboxamide?
The InChIKey is ZWROACDFHZJTJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N5O2/c22-21(23,24)17-12-18(29-19(28-17)13-7-9-25-10-8-13)26-14-3-5-15(6-4-14)27-20(30)16-2-1-11-31-16/h3-10,12,16H,1-2,11H2,(H,27,30)(H,26,28,29).
What are the key properties of N-[4-[[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]oxolane-2-carboxamide?
N-[4-[[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]oxolane-2-carboxamide has a molecular weight of 429.40 g/mol, XLogP of 4.42, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]oxolane-2-carboxamide is sourced from PubChem (CID 133310440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).