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

C22H20F3N3O4 — CID 118045014

IUPAC4-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-(1H-pyrrol-2-yl)-N-[4-(trifluoromethoxy)phenyl]benzamide
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)c1ccc(N2C[C@H](O)[C@@H](O)C2)c(-c2ccc[nH]2)c1
InChIInChI=1S/C22H20F3N3O4/c23-22(24,25)32-15-6-4-14(5-7-15)27-21(31)13-3-8-18(28-11-19(29)20(30)12-28)16(10-13)17-2-1-9-26-17/h1-10,19-20,26,29-30H,11-12H2,(H,27,31)/t19-,20-/m0/s1
InChIKeyUOOINAACKFTYJA-PMACEKPBSA-N
MW447.41 g/mol
LogP3.37
Rot. Bonds5

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

4-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-(1H-pyrrol-2-yl)-N-[4-(trifluoromethoxy)phenyl]benzamide (PubChem CID 118045014) has the molecular formula C22H20F3N3O4 and a molecular weight of 447.41 g/mol. Its IUPAC name is 4-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-(1H-pyrrol-2-yl)-N-[4-(trifluoromethoxy)phenyl]benzamide.

Molecular Properties

Compound Name4-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-(1H-pyrrol-2-yl)-N-[4-(trifluoromethoxy)phenyl]benzamide
PubChem CID118045014
Molecular FormulaC22H20F3N3O4
Molecular Weight447.41 g/mol
Exact Mass447.14
IUPAC Name4-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-(1H-pyrrol-2-yl)-N-[4-(trifluoromethoxy)phenyl]benzamide
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)c1ccc(N2C[C@H](O)[C@@H](O)C2)c(-c2ccc[nH]2)c1
InChIInChI=1S/C22H20F3N3O4/c23-22(24,25)32-15-6-4-14(5-7-15)27-21(31)13-3-8-18(28-11-19(29)20(30)12-28)16(10-13)17-2-1-9-26-17/h1-10,19-20,26,29-30H,11-12H2,(H,27,31)/t19-,20-/m0/s1
InChIKeyUOOINAACKFTYJA-PMACEKPBSA-N
XLogP3.37
TPSA97.82 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.41
LogP ≤ 53.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-(1H-pyrrol-2-yl)-N-[4-(trifluoromethoxy)phenyl]benzamide?
The IUPAC name of 4-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-(1H-pyrrol-2-yl)-N-[4-(trifluoromethoxy)phenyl]benzamide (CID 118045014) is 4-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-(1H-pyrrol-2-yl)-N-[4-(trifluoromethoxy)phenyl]benzamide.
What is the SMILES notation for 4-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-(1H-pyrrol-2-yl)-N-[4-(trifluoromethoxy)phenyl]benzamide?
The canonical SMILES for 4-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-(1H-pyrrol-2-yl)-N-[4-(trifluoromethoxy)phenyl]benzamide is O=C(Nc1ccc(OC(F)(F)F)cc1)c1ccc(N2C[C@H](O)[C@@H](O)C2)c(-c2ccc[nH]2)c1.
What is the InChIKey of 4-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-(1H-pyrrol-2-yl)-N-[4-(trifluoromethoxy)phenyl]benzamide?
The InChIKey is UOOINAACKFTYJA-PMACEKPBSA-N. The full InChI is InChI=1S/C22H20F3N3O4/c23-22(24,25)32-15-6-4-14(5-7-15)27-21(31)13-3-8-18(28-11-19(29)20(30)12-28)16(10-13)17-2-1-9-26-17/h1-10,19-20,26,29-30H,11-12H2,(H,27,31)/t19-,20-/m0/s1.
What are the key properties of 4-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-(1H-pyrrol-2-yl)-N-[4-(trifluoromethoxy)phenyl]benzamide?
4-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-(1H-pyrrol-2-yl)-N-[4-(trifluoromethoxy)phenyl]benzamide has a molecular weight of 447.41 g/mol, XLogP of 3.37, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-(1H-pyrrol-2-yl)-N-[4-(trifluoromethoxy)phenyl]benzamide is sourced from PubChem (CID 118045014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).