3-(5-cyano-1H-pyrrol-2-yl)-4-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]benzamide

C23H19F3N4O4 — CID 118045002

IUPAC3-(5-cyano-1H-pyrrol-2-yl)-4-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]benzamide
SMILESN#Cc1ccc(-c2cc(C(=O)Nc3ccc(OC(F)(F)F)cc3)ccc2N2C[C@H](O)[C@@H](O)C2)[nH]1
InChIInChI=1S/C23H19F3N4O4/c24-23(25,26)34-16-5-2-14(3-6-16)29-22(33)13-1-8-19(30-11-20(31)21(32)12-30)17(9-13)18-7-4-15(10-27)28-18/h1-9,20-21,28,31-32H,11-12H2,(H,29,33)/t20-,21-/m0/s1
InChIKeyWLLLXAAYCLZUSO-SFTDATJTSA-N
MW472.42 g/mol
LogP3.25
Rot. Bonds5

About 3-(5-cyano-1H-pyrrol-2-yl)-4-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]benzamide

3-(5-cyano-1H-pyrrol-2-yl)-4-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]benzamide (PubChem CID 118045002) has the molecular formula C23H19F3N4O4 and a molecular weight of 472.42 g/mol. Its IUPAC name is 3-(5-cyano-1H-pyrrol-2-yl)-4-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]benzamide.

Molecular Properties

Compound Name3-(5-cyano-1H-pyrrol-2-yl)-4-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]benzamide
PubChem CID118045002
Molecular FormulaC23H19F3N4O4
Molecular Weight472.42 g/mol
Exact Mass472.14
IUPAC Name3-(5-cyano-1H-pyrrol-2-yl)-4-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]benzamide
SMILESN#Cc1ccc(-c2cc(C(=O)Nc3ccc(OC(F)(F)F)cc3)ccc2N2C[C@H](O)[C@@H](O)C2)[nH]1
InChIInChI=1S/C23H19F3N4O4/c24-23(25,26)34-16-5-2-14(3-6-16)29-22(33)13-1-8-19(30-11-20(31)21(32)12-30)17(9-13)18-7-4-15(10-27)28-18/h1-9,20-21,28,31-32H,11-12H2,(H,29,33)/t20-,21-/m0/s1
InChIKeyWLLLXAAYCLZUSO-SFTDATJTSA-N
XLogP3.25
TPSA121.61 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.42
LogP ≤ 53.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(5-cyano-1H-pyrrol-2-yl)-4-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]benzamide?
The IUPAC name of 3-(5-cyano-1H-pyrrol-2-yl)-4-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]benzamide (CID 118045002) is 3-(5-cyano-1H-pyrrol-2-yl)-4-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]benzamide.
What is the SMILES notation for 3-(5-cyano-1H-pyrrol-2-yl)-4-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]benzamide?
The canonical SMILES for 3-(5-cyano-1H-pyrrol-2-yl)-4-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]benzamide is N#Cc1ccc(-c2cc(C(=O)Nc3ccc(OC(F)(F)F)cc3)ccc2N2C[C@H](O)[C@@H](O)C2)[nH]1.
What is the InChIKey of 3-(5-cyano-1H-pyrrol-2-yl)-4-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]benzamide?
The InChIKey is WLLLXAAYCLZUSO-SFTDATJTSA-N. The full InChI is InChI=1S/C23H19F3N4O4/c24-23(25,26)34-16-5-2-14(3-6-16)29-22(33)13-1-8-19(30-11-20(31)21(32)12-30)17(9-13)18-7-4-15(10-27)28-18/h1-9,20-21,28,31-32H,11-12H2,(H,29,33)/t20-,21-/m0/s1.
What are the key properties of 3-(5-cyano-1H-pyrrol-2-yl)-4-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]benzamide?
3-(5-cyano-1H-pyrrol-2-yl)-4-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]benzamide has a molecular weight of 472.42 g/mol, XLogP of 3.25, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-cyano-1H-pyrrol-2-yl)-4-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]benzamide is sourced from PubChem (CID 118045002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).