N-(oxolan-2-ylmethyl)-3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzamide

C23H21F3N4O3 — CID 59983005

IUPACN-(oxolan-2-ylmethyl)-3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzamide
SMILESO=C(NCC1CCCO1)c1cccc(-c2cc(Nc3ccc(OC(F)(F)F)cc3)ncn2)c1
InChIInChI=1S/C23H21F3N4O3/c24-23(25,26)33-18-8-6-17(7-9-18)30-21-12-20(28-14-29-21)15-3-1-4-16(11-15)22(31)27-13-19-5-2-10-32-19/h1,3-4,6-9,11-12,14,19H,2,5,10,13H2,(H,27,31)(H,28,29,30)
InChIKeyRUBZFUWVYSBGTN-UHFFFAOYSA-N
MW458.44 g/mol
LogP4.69
Rot. Bonds7

About N-(oxolan-2-ylmethyl)-3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzamide

N-(oxolan-2-ylmethyl)-3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzamide (PubChem CID 59983005) has the molecular formula C23H21F3N4O3 and a molecular weight of 458.44 g/mol. Its IUPAC name is N-(oxolan-2-ylmethyl)-3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzamide.

Molecular Properties

Compound NameN-(oxolan-2-ylmethyl)-3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzamide
PubChem CID59983005
Molecular FormulaC23H21F3N4O3
Molecular Weight458.44 g/mol
Exact Mass458.16
IUPAC NameN-(oxolan-2-ylmethyl)-3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzamide
SMILESO=C(NCC1CCCO1)c1cccc(-c2cc(Nc3ccc(OC(F)(F)F)cc3)ncn2)c1
InChIInChI=1S/C23H21F3N4O3/c24-23(25,26)33-18-8-6-17(7-9-18)30-21-12-20(28-14-29-21)15-3-1-4-16(11-15)22(31)27-13-19-5-2-10-32-19/h1,3-4,6-9,11-12,14,19H,2,5,10,13H2,(H,27,31)(H,28,29,30)
InChIKeyRUBZFUWVYSBGTN-UHFFFAOYSA-N
XLogP4.69
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.44
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]-N-(oxolan-2-ylmethyl)benzamide
CID 50783456
N-propan-2-yl-3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzamide
CID 59982985
N-(pyridin-4-ylmethyl)-3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzamide
CID 59982983
N-[2-[2-[2-[[(4S)-2-bicyclo[2.2.0]hex-5-enyl]methoxy]ethoxy]ethoxy]ethyl]-3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzamide
CID 144886651
N-[[(2R)-oxolan-2-yl]methyl]-4-(trifluoromethoxy)benzamide
CID 40973251
N-[[(2S)-oxolan-2-yl]methyl]-3-(6-phenoxypyrimidin-4-yl)benzamide
CID 95053292
[4-[2-[2-[2-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]ethoxy]ethoxy]ethoxy]phenyl]boronic acid
CID 123871838
5,6-dihydroxy-N-[2-[2-[2-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]ethoxy]ethoxy]ethyl]bicyclo[2.2.0]hexane-2-carboxamide
CID 123291206
N-(oxolan-2-ylmethyl)-6-[4-(trifluoromethyl)anilino]pyrimidine-4-carboxamide
CID 109343999
N-(oxolan-2-ylmethyl)-3-(6-phenylpyrimidin-4-yl)oxybenzamide
CID 53011541
N-[[(2R)-oxolan-2-yl]methyl]-2-[4-(trifluoromethoxy)anilino]-1,3-thiazole-4-carboxamide
CID 40981814
N-(oxolan-2-ylmethyl)-3-(1H-pyrazol-4-yl)benzamide
CID 110486700

Frequently Asked Questions

What is the IUPAC name of N-(oxolan-2-ylmethyl)-3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzamide?
The IUPAC name of N-(oxolan-2-ylmethyl)-3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzamide (CID 59983005) is N-(oxolan-2-ylmethyl)-3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzamide.
What is the SMILES notation for N-(oxolan-2-ylmethyl)-3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzamide?
The canonical SMILES for N-(oxolan-2-ylmethyl)-3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzamide is O=C(NCC1CCCO1)c1cccc(-c2cc(Nc3ccc(OC(F)(F)F)cc3)ncn2)c1.
What is the InChIKey of N-(oxolan-2-ylmethyl)-3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzamide?
The InChIKey is RUBZFUWVYSBGTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N4O3/c24-23(25,26)33-18-8-6-17(7-9-18)30-21-12-20(28-14-29-21)15-3-1-4-16(11-15)22(31)27-13-19-5-2-10-32-19/h1,3-4,6-9,11-12,14,19H,2,5,10,13H2,(H,27,31)(H,28,29,30).
What are the key properties of N-(oxolan-2-ylmethyl)-3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzamide?
N-(oxolan-2-ylmethyl)-3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzamide has a molecular weight of 458.44 g/mol, XLogP of 4.69, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(oxolan-2-ylmethyl)-3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzamide is sourced from PubChem (CID 59983005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).