3-(2-methoxypyrimidin-5-yl)-4-pyrrolidin-1-yl-N-[4-(trifluoromethoxy)phenyl]benzamide

C23H21F3N4O3 — CID 123866458

IUPAC3-(2-methoxypyrimidin-5-yl)-4-pyrrolidin-1-yl-N-[4-(trifluoromethoxy)phenyl]benzamide
SMILESCOc1ncc(-c2cc(C(=O)Nc3ccc(OC(F)(F)F)cc3)ccc2N2CCCC2)cn1
InChIInChI=1S/C23H21F3N4O3/c1-32-22-27-13-16(14-28-22)19-12-15(4-9-20(19)30-10-2-3-11-30)21(31)29-17-5-7-18(8-6-17)33-23(24,25)26/h4-9,12-14H,2-3,10-11H2,1H3,(H,29,31)
InChIKeyXSZGPNPWMCYOLX-UHFFFAOYSA-N
MW458.44 g/mol
LogP4.90
Rot. Bonds6

About 3-(2-methoxypyrimidin-5-yl)-4-pyrrolidin-1-yl-N-[4-(trifluoromethoxy)phenyl]benzamide

3-(2-methoxypyrimidin-5-yl)-4-pyrrolidin-1-yl-N-[4-(trifluoromethoxy)phenyl]benzamide (PubChem CID 123866458) has the molecular formula C23H21F3N4O3 and a molecular weight of 458.44 g/mol. Its IUPAC name is 3-(2-methoxypyrimidin-5-yl)-4-pyrrolidin-1-yl-N-[4-(trifluoromethoxy)phenyl]benzamide.

Molecular Properties

Compound Name3-(2-methoxypyrimidin-5-yl)-4-pyrrolidin-1-yl-N-[4-(trifluoromethoxy)phenyl]benzamide
PubChem CID123866458
Molecular FormulaC23H21F3N4O3
Molecular Weight458.44 g/mol
Exact Mass458.16
IUPAC Name3-(2-methoxypyrimidin-5-yl)-4-pyrrolidin-1-yl-N-[4-(trifluoromethoxy)phenyl]benzamide
SMILESCOc1ncc(-c2cc(C(=O)Nc3ccc(OC(F)(F)F)cc3)ccc2N2CCCC2)cn1
InChIInChI=1S/C23H21F3N4O3/c1-32-22-27-13-16(14-28-22)19-12-15(4-9-20(19)30-10-2-3-11-30)21(31)29-17-5-7-18(8-6-17)33-23(24,25)26/h4-9,12-14H,2-3,10-11H2,1H3,(H,29,31)
InChIKeyXSZGPNPWMCYOLX-UHFFFAOYSA-N
XLogP4.90
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.44
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(3R,4S)-3-hydroxy-4-methylpyrrolidin-1-yl]-3-(6-methyl-3-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 118919222
5-(2,6-difluoro-4-pyridinyl)-6-pyrrolidin-1-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
CID 123948489
5-(5-methyl-1H-imidazol-2-yl)-6-pyrrolidin-1-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
CID 123565795
methyl 4-pyrrolidin-1-yl-3-[[4-(trifluoromethoxy)benzoyl]amino]benzoate
CID 55517601
N-(2-piperidin-1-ylpyrimidin-5-yl)-4-(trifluoromethoxy)benzamide
CID 122298622
5-(4-fluoro-1H-pyrazol-5-yl)-6-pyrrolidin-1-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
CID 123827734
N-[4-[chloro(difluoro)methoxy]phenyl]-7-(2-methoxypyrimidin-5-yl)-1-propan-2-ylbenzimidazole-5-carboxamide
CID 146507824
1-(2-methoxypyrimidin-5-yl)-3-[4-(trifluoromethoxy)phenyl]urea
CID 122301480
4-methoxy-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 2678249
3-N-prop-2-ynyl-2-pyrrolidin-1-yl-5-N-[4-(trifluoromethoxy)phenyl]pyridine-3,5-dicarboxamide
CID 123605560
6-(4-methyl-1,4-diazepan-1-yl)-5-pyridin-3-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
CID 118195221
6-[(3R)-3,4-dihydroxypyrrolidin-1-yl]-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
CID 154012609

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxypyrimidin-5-yl)-4-pyrrolidin-1-yl-N-[4-(trifluoromethoxy)phenyl]benzamide?
The IUPAC name of 3-(2-methoxypyrimidin-5-yl)-4-pyrrolidin-1-yl-N-[4-(trifluoromethoxy)phenyl]benzamide (CID 123866458) is 3-(2-methoxypyrimidin-5-yl)-4-pyrrolidin-1-yl-N-[4-(trifluoromethoxy)phenyl]benzamide.
What is the SMILES notation for 3-(2-methoxypyrimidin-5-yl)-4-pyrrolidin-1-yl-N-[4-(trifluoromethoxy)phenyl]benzamide?
The canonical SMILES for 3-(2-methoxypyrimidin-5-yl)-4-pyrrolidin-1-yl-N-[4-(trifluoromethoxy)phenyl]benzamide is COc1ncc(-c2cc(C(=O)Nc3ccc(OC(F)(F)F)cc3)ccc2N2CCCC2)cn1.
What is the InChIKey of 3-(2-methoxypyrimidin-5-yl)-4-pyrrolidin-1-yl-N-[4-(trifluoromethoxy)phenyl]benzamide?
The InChIKey is XSZGPNPWMCYOLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N4O3/c1-32-22-27-13-16(14-28-22)19-12-15(4-9-20(19)30-10-2-3-11-30)21(31)29-17-5-7-18(8-6-17)33-23(24,25)26/h4-9,12-14H,2-3,10-11H2,1H3,(H,29,31).
What are the key properties of 3-(2-methoxypyrimidin-5-yl)-4-pyrrolidin-1-yl-N-[4-(trifluoromethoxy)phenyl]benzamide?
3-(2-methoxypyrimidin-5-yl)-4-pyrrolidin-1-yl-N-[4-(trifluoromethoxy)phenyl]benzamide has a molecular weight of 458.44 g/mol, XLogP of 4.90, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxypyrimidin-5-yl)-4-pyrrolidin-1-yl-N-[4-(trifluoromethoxy)phenyl]benzamide is sourced from PubChem (CID 123866458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).