4-[(3R)-3-hydroxypyrrolidin-1-yl]-3-(6-methyl-3-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]benzamide

C24H22F3N3O3 — CID 118195397

IUPAC4-[(3R)-3-hydroxypyrrolidin-1-yl]-3-(6-methyl-3-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]benzamide
SMILESCc1ccc(-c2cc(C(=O)Nc3ccc(OC(F)(F)F)cc3)ccc2N2CC[C@@H](O)C2)cn1
InChIInChI=1S/C24H22F3N3O3/c1-15-2-3-17(13-28-15)21-12-16(4-9-22(21)30-11-10-19(31)14-30)23(32)29-18-5-7-20(8-6-18)33-24(25,26)27/h2-9,12-13,19,31H,10-11,14H2,1H3,(H,29,32)/t19-/m1/s1
InChIKeyDSJVPSXPICFOTM-LJQANCHMSA-N
MW457.45 g/mol
LogP4.78
Rot. Bonds5

About 4-[(3R)-3-hydroxypyrrolidin-1-yl]-3-(6-methyl-3-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]benzamide

4-[(3R)-3-hydroxypyrrolidin-1-yl]-3-(6-methyl-3-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]benzamide (PubChem CID 118195397) has the molecular formula C24H22F3N3O3 and a molecular weight of 457.45 g/mol. Its IUPAC name is 4-[(3R)-3-hydroxypyrrolidin-1-yl]-3-(6-methyl-3-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]benzamide.

Molecular Properties

Compound Name4-[(3R)-3-hydroxypyrrolidin-1-yl]-3-(6-methyl-3-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]benzamide
PubChem CID118195397
Molecular FormulaC24H22F3N3O3
Molecular Weight457.45 g/mol
Exact Mass457.16
IUPAC Name4-[(3R)-3-hydroxypyrrolidin-1-yl]-3-(6-methyl-3-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]benzamide
SMILESCc1ccc(-c2cc(C(=O)Nc3ccc(OC(F)(F)F)cc3)ccc2N2CC[C@@H](O)C2)cn1
InChIInChI=1S/C24H22F3N3O3/c1-15-2-3-17(13-28-15)21-12-16(4-9-22(21)30-11-10-19(31)14-30)23(32)29-18-5-7-20(8-6-18)33-24(25,26)27/h2-9,12-13,19,31H,10-11,14H2,1H3,(H,29,32)/t19-/m1/s1
InChIKeyDSJVPSXPICFOTM-LJQANCHMSA-N
XLogP4.78
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.45
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-hydroxypyrrolidin-1-yl]-3-(6-methyl-3-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]benzamide?
The IUPAC name of 4-[(3R)-3-hydroxypyrrolidin-1-yl]-3-(6-methyl-3-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]benzamide (CID 118195397) is 4-[(3R)-3-hydroxypyrrolidin-1-yl]-3-(6-methyl-3-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]benzamide.
What is the SMILES notation for 4-[(3R)-3-hydroxypyrrolidin-1-yl]-3-(6-methyl-3-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]benzamide?
The canonical SMILES for 4-[(3R)-3-hydroxypyrrolidin-1-yl]-3-(6-methyl-3-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]benzamide is Cc1ccc(-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-(6-methyl-3-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]benzamide?
The InChIKey is DSJVPSXPICFOTM-LJQANCHMSA-N. The full InChI is InChI=1S/C24H22F3N3O3/c1-15-2-3-17(13-28-15)21-12-16(4-9-22(21)30-11-10-19(31)14-30)23(32)29-18-5-7-20(8-6-18)33-24(25,26)27/h2-9,12-13,19,31H,10-11,14H2,1H3,(H,29,32)/t19-/m1/s1.
What are the key properties of 4-[(3R)-3-hydroxypyrrolidin-1-yl]-3-(6-methyl-3-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]benzamide?
4-[(3R)-3-hydroxypyrrolidin-1-yl]-3-(6-methyl-3-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]benzamide has a molecular weight of 457.45 g/mol, XLogP of 4.78, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3-hydroxypyrrolidin-1-yl]-3-(6-methyl-3-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]benzamide is sourced from PubChem (CID 118195397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).