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

C24H22F3N3O4 — CID 118195174

IUPAC4-[(3S,4S)-3,4-dihydroxypyrrolidin-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](O)[C@@H](O)C2)cn1
InChIInChI=1S/C24H22F3N3O4/c1-14-2-3-16(11-28-14)19-10-15(4-9-20(19)30-12-21(31)22(32)13-30)23(33)29-17-5-7-18(8-6-17)34-24(25,26)27/h2-11,21-22,31-32H,12-13H2,1H3,(H,29,33)/t21-,22-/m0/s1
InChIKeyOJWQSGZBGYOEHG-VXKWHMMOSA-N
MW473.45 g/mol
LogP3.75
Rot. Bonds5

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

4-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-(6-methyl-3-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]benzamide (PubChem CID 118195174) has the molecular formula C24H22F3N3O4 and a molecular weight of 473.45 g/mol. Its IUPAC name is 4-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-(6-methyl-3-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]benzamide.

Molecular Properties

Compound Name4-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-(6-methyl-3-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]benzamide
PubChem CID118195174
Molecular FormulaC24H22F3N3O4
Molecular Weight473.45 g/mol
Exact Mass473.16
IUPAC Name4-[(3S,4S)-3,4-dihydroxypyrrolidin-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](O)[C@@H](O)C2)cn1
InChIInChI=1S/C24H22F3N3O4/c1-14-2-3-16(11-28-14)19-10-15(4-9-20(19)30-12-21(31)22(32)13-30)23(33)29-17-5-7-18(8-6-17)34-24(25,26)27/h2-11,21-22,31-32H,12-13H2,1H3,(H,29,33)/t21-,22-/m0/s1
InChIKeyOJWQSGZBGYOEHG-VXKWHMMOSA-N
XLogP3.75
TPSA94.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.45
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-(6-methyl-3-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]benzamide?
The IUPAC name of 4-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-(6-methyl-3-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]benzamide (CID 118195174) is 4-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-(6-methyl-3-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]benzamide.
What is the SMILES notation for 4-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-(6-methyl-3-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]benzamide?
The canonical SMILES for 4-[(3S,4S)-3,4-dihydroxypyrrolidin-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](O)[C@@H](O)C2)cn1.
What is the InChIKey of 4-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-(6-methyl-3-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]benzamide?
The InChIKey is OJWQSGZBGYOEHG-VXKWHMMOSA-N. The full InChI is InChI=1S/C24H22F3N3O4/c1-14-2-3-16(11-28-14)19-10-15(4-9-20(19)30-12-21(31)22(32)13-30)23(33)29-17-5-7-18(8-6-17)34-24(25,26)27/h2-11,21-22,31-32H,12-13H2,1H3,(H,29,33)/t21-,22-/m0/s1.
What are the key properties of 4-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-(6-methyl-3-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]benzamide?
4-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-(6-methyl-3-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]benzamide has a molecular weight of 473.45 g/mol, XLogP of 3.75, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-(6-methyl-3-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]benzamide is sourced from PubChem (CID 118195174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).