4-[(3R,4S)-3-hydroxy-4-methylpyrrolidin-1-yl]-3-(6-methyl-3-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]benzamide

C25H24F3N3O3 — CID 118919222

IUPAC4-[(3R,4S)-3-hydroxy-4-methylpyrrolidin-1-yl]-3-(6-methyl-3-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]benzamide
SMILESCc1ccc(-c2cc(C(=O)Nc3ccc(OC(F)(F)F)cc3)ccc2N2C[C@H](C)[C@@H](O)C2)cn1
InChIInChI=1S/C25H24F3N3O3/c1-15-13-31(14-23(15)32)22-10-5-17(11-21(22)18-4-3-16(2)29-12-18)24(33)30-19-6-8-20(9-7-19)34-25(26,27)28/h3-12,15,23,32H,13-14H2,1-2H3,(H,30,33)/t15-,23-/m0/s1
InChIKeyUOBRELYYYNQXKI-WNSKOXEYSA-N
MW471.48 g/mol
LogP5.02
Rot. Bonds5

About 4-[(3R,4S)-3-hydroxy-4-methylpyrrolidin-1-yl]-3-(6-methyl-3-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]benzamide

4-[(3R,4S)-3-hydroxy-4-methylpyrrolidin-1-yl]-3-(6-methyl-3-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]benzamide (PubChem CID 118919222) has the molecular formula C25H24F3N3O3 and a molecular weight of 471.48 g/mol. Its IUPAC name is 4-[(3R,4S)-3-hydroxy-4-methylpyrrolidin-1-yl]-3-(6-methyl-3-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]benzamide.

Molecular Properties

Compound Name4-[(3R,4S)-3-hydroxy-4-methylpyrrolidin-1-yl]-3-(6-methyl-3-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]benzamide
PubChem CID118919222
Molecular FormulaC25H24F3N3O3
Molecular Weight471.48 g/mol
Exact Mass471.18
IUPAC Name4-[(3R,4S)-3-hydroxy-4-methylpyrrolidin-1-yl]-3-(6-methyl-3-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]benzamide
SMILESCc1ccc(-c2cc(C(=O)Nc3ccc(OC(F)(F)F)cc3)ccc2N2C[C@H](C)[C@@H](O)C2)cn1
InChIInChI=1S/C25H24F3N3O3/c1-15-13-31(14-23(15)32)22-10-5-17(11-21(22)18-4-3-16(2)29-12-18)24(33)30-19-6-8-20(9-7-19)34-25(26,27)28/h3-12,15,23,32H,13-14H2,1-2H3,(H,30,33)/t15-,23-/m0/s1
InChIKeyUOBRELYYYNQXKI-WNSKOXEYSA-N
XLogP5.02
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.48
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(3R,4S)-3-hydroxy-4-methylpyrrolidin-1-yl]-3-(6-methyl-3-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]benzamide?
The IUPAC name of 4-[(3R,4S)-3-hydroxy-4-methylpyrrolidin-1-yl]-3-(6-methyl-3-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]benzamide (CID 118919222) is 4-[(3R,4S)-3-hydroxy-4-methylpyrrolidin-1-yl]-3-(6-methyl-3-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]benzamide.
What is the SMILES notation for 4-[(3R,4S)-3-hydroxy-4-methylpyrrolidin-1-yl]-3-(6-methyl-3-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]benzamide?
The canonical SMILES for 4-[(3R,4S)-3-hydroxy-4-methylpyrrolidin-1-yl]-3-(6-methyl-3-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]benzamide is Cc1ccc(-c2cc(C(=O)Nc3ccc(OC(F)(F)F)cc3)ccc2N2C[C@H](C)[C@@H](O)C2)cn1.
What is the InChIKey of 4-[(3R,4S)-3-hydroxy-4-methylpyrrolidin-1-yl]-3-(6-methyl-3-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]benzamide?
The InChIKey is UOBRELYYYNQXKI-WNSKOXEYSA-N. The full InChI is InChI=1S/C25H24F3N3O3/c1-15-13-31(14-23(15)32)22-10-5-17(11-21(22)18-4-3-16(2)29-12-18)24(33)30-19-6-8-20(9-7-19)34-25(26,27)28/h3-12,15,23,32H,13-14H2,1-2H3,(H,30,33)/t15-,23-/m0/s1.
What are the key properties of 4-[(3R,4S)-3-hydroxy-4-methylpyrrolidin-1-yl]-3-(6-methyl-3-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]benzamide?
4-[(3R,4S)-3-hydroxy-4-methylpyrrolidin-1-yl]-3-(6-methyl-3-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]benzamide has a molecular weight of 471.48 g/mol, XLogP of 5.02, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R,4S)-3-hydroxy-4-methylpyrrolidin-1-yl]-3-(6-methyl-3-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]benzamide is sourced from PubChem (CID 118919222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).