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

C23H21F3N4O4 — CID 118195359

IUPAC4-[(3R)-3-hydroxypyrrolidin-1-yl]-3-(2-methoxypyrimidin-5-yl)-N-[4-(trifluoromethoxy)phenyl]benzamide
SMILESCOc1ncc(-c2cc(C(=O)Nc3ccc(OC(F)(F)F)cc3)ccc2N2CC[C@@H](O)C2)cn1
InChIInChI=1S/C23H21F3N4O4/c1-33-22-27-11-15(12-28-22)19-10-14(2-7-20(19)30-9-8-17(31)13-30)21(32)29-16-3-5-18(6-4-16)34-23(24,25)26/h2-7,10-12,17,31H,8-9,13H2,1H3,(H,29,32)/t17-/m1/s1
InChIKeyPXBBHPBSTZTGKV-QGZVFWFLSA-N
MW474.44 g/mol
LogP3.87
Rot. Bonds6

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

4-[(3R)-3-hydroxypyrrolidin-1-yl]-3-(2-methoxypyrimidin-5-yl)-N-[4-(trifluoromethoxy)phenyl]benzamide (PubChem CID 118195359) has the molecular formula C23H21F3N4O4 and a molecular weight of 474.44 g/mol. Its IUPAC name is 4-[(3R)-3-hydroxypyrrolidin-1-yl]-3-(2-methoxypyrimidin-5-yl)-N-[4-(trifluoromethoxy)phenyl]benzamide.

Molecular Properties

Compound Name4-[(3R)-3-hydroxypyrrolidin-1-yl]-3-(2-methoxypyrimidin-5-yl)-N-[4-(trifluoromethoxy)phenyl]benzamide
PubChem CID118195359
Molecular FormulaC23H21F3N4O4
Molecular Weight474.44 g/mol
Exact Mass474.15
IUPAC Name4-[(3R)-3-hydroxypyrrolidin-1-yl]-3-(2-methoxypyrimidin-5-yl)-N-[4-(trifluoromethoxy)phenyl]benzamide
SMILESCOc1ncc(-c2cc(C(=O)Nc3ccc(OC(F)(F)F)cc3)ccc2N2CC[C@@H](O)C2)cn1
InChIInChI=1S/C23H21F3N4O4/c1-33-22-27-11-15(12-28-22)19-10-14(2-7-20(19)30-9-8-17(31)13-30)21(32)29-16-3-5-18(6-4-16)34-23(24,25)26/h2-7,10-12,17,31H,8-9,13H2,1H3,(H,29,32)/t17-/m1/s1
InChIKeyPXBBHPBSTZTGKV-QGZVFWFLSA-N
XLogP3.87
TPSA96.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.44
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-hydroxypyrrolidin-1-yl]-3-(2-methoxypyrimidin-5-yl)-N-[4-(trifluoromethoxy)phenyl]benzamide?
The IUPAC name of 4-[(3R)-3-hydroxypyrrolidin-1-yl]-3-(2-methoxypyrimidin-5-yl)-N-[4-(trifluoromethoxy)phenyl]benzamide (CID 118195359) is 4-[(3R)-3-hydroxypyrrolidin-1-yl]-3-(2-methoxypyrimidin-5-yl)-N-[4-(trifluoromethoxy)phenyl]benzamide.
What is the SMILES notation for 4-[(3R)-3-hydroxypyrrolidin-1-yl]-3-(2-methoxypyrimidin-5-yl)-N-[4-(trifluoromethoxy)phenyl]benzamide?
The canonical SMILES for 4-[(3R)-3-hydroxypyrrolidin-1-yl]-3-(2-methoxypyrimidin-5-yl)-N-[4-(trifluoromethoxy)phenyl]benzamide is COc1ncc(-c2cc(C(=O)Nc3ccc(OC(F)(F)F)cc3)ccc2N2CC[C@@H](O)C2)cn1.
What is the InChIKey of 4-[(3R)-3-hydroxypyrrolidin-1-yl]-3-(2-methoxypyrimidin-5-yl)-N-[4-(trifluoromethoxy)phenyl]benzamide?
The InChIKey is PXBBHPBSTZTGKV-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H21F3N4O4/c1-33-22-27-11-15(12-28-22)19-10-14(2-7-20(19)30-9-8-17(31)13-30)21(32)29-16-3-5-18(6-4-16)34-23(24,25)26/h2-7,10-12,17,31H,8-9,13H2,1H3,(H,29,32)/t17-/m1/s1.
What are the key properties of 4-[(3R)-3-hydroxypyrrolidin-1-yl]-3-(2-methoxypyrimidin-5-yl)-N-[4-(trifluoromethoxy)phenyl]benzamide?
4-[(3R)-3-hydroxypyrrolidin-1-yl]-3-(2-methoxypyrimidin-5-yl)-N-[4-(trifluoromethoxy)phenyl]benzamide has a molecular weight of 474.44 g/mol, XLogP of 3.87, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3-hydroxypyrrolidin-1-yl]-3-(2-methoxypyrimidin-5-yl)-N-[4-(trifluoromethoxy)phenyl]benzamide is sourced from PubChem (CID 118195359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).