4-[(3R)-3-hydroxypyrrolidin-1-yl]-3-(1H-pyrazol-5-yl)-N-[4-(trifluoromethoxy)phenyl]benzamide

C21H19F3N4O3 — CID 72544441

IUPAC4-[(3R)-3-hydroxypyrrolidin-1-yl]-3-(1H-pyrazol-5-yl)-N-[4-(trifluoromethoxy)phenyl]benzamide
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)c1ccc(N2CC[C@@H](O)C2)c(-c2ccn[nH]2)c1
InChIInChI=1S/C21H19F3N4O3/c22-21(23,24)31-16-4-2-14(3-5-16)26-20(30)13-1-6-19(28-10-8-15(29)12-28)17(11-13)18-7-9-25-27-18/h1-7,9,11,15,29H,8,10,12H2,(H,25,27)(H,26,30)/t15-/m1/s1
InChIKeyXJCBYIYGKNVTRD-OAHLLOKOSA-N
MW432.40 g/mol
LogP3.80
Rot. Bonds5

About 4-[(3R)-3-hydroxypyrrolidin-1-yl]-3-(1H-pyrazol-5-yl)-N-[4-(trifluoromethoxy)phenyl]benzamide

4-[(3R)-3-hydroxypyrrolidin-1-yl]-3-(1H-pyrazol-5-yl)-N-[4-(trifluoromethoxy)phenyl]benzamide (PubChem CID 72544441) has the molecular formula C21H19F3N4O3 and a molecular weight of 432.40 g/mol. Its IUPAC name is 4-[(3R)-3-hydroxypyrrolidin-1-yl]-3-(1H-pyrazol-5-yl)-N-[4-(trifluoromethoxy)phenyl]benzamide.

Molecular Properties

Compound Name4-[(3R)-3-hydroxypyrrolidin-1-yl]-3-(1H-pyrazol-5-yl)-N-[4-(trifluoromethoxy)phenyl]benzamide
PubChem CID72544441
Molecular FormulaC21H19F3N4O3
Molecular Weight432.40 g/mol
Exact Mass432.14
IUPAC Name4-[(3R)-3-hydroxypyrrolidin-1-yl]-3-(1H-pyrazol-5-yl)-N-[4-(trifluoromethoxy)phenyl]benzamide
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)c1ccc(N2CC[C@@H](O)C2)c(-c2ccn[nH]2)c1
InChIInChI=1S/C21H19F3N4O3/c22-21(23,24)31-16-4-2-14(3-5-16)26-20(30)13-1-6-19(28-10-8-15(29)12-28)17(11-13)18-7-9-25-27-18/h1-7,9,11,15,29H,8,10,12H2,(H,25,27)(H,26,30)/t15-/m1/s1
InChIKeyXJCBYIYGKNVTRD-OAHLLOKOSA-N
XLogP3.80
TPSA90.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.40
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-hydroxypyrrolidin-1-yl]-3-(1H-pyrazol-5-yl)-N-[4-(trifluoromethoxy)phenyl]benzamide?
The IUPAC name of 4-[(3R)-3-hydroxypyrrolidin-1-yl]-3-(1H-pyrazol-5-yl)-N-[4-(trifluoromethoxy)phenyl]benzamide (CID 72544441) is 4-[(3R)-3-hydroxypyrrolidin-1-yl]-3-(1H-pyrazol-5-yl)-N-[4-(trifluoromethoxy)phenyl]benzamide.
What is the SMILES notation for 4-[(3R)-3-hydroxypyrrolidin-1-yl]-3-(1H-pyrazol-5-yl)-N-[4-(trifluoromethoxy)phenyl]benzamide?
The canonical SMILES for 4-[(3R)-3-hydroxypyrrolidin-1-yl]-3-(1H-pyrazol-5-yl)-N-[4-(trifluoromethoxy)phenyl]benzamide is O=C(Nc1ccc(OC(F)(F)F)cc1)c1ccc(N2CC[C@@H](O)C2)c(-c2ccn[nH]2)c1.
What is the InChIKey of 4-[(3R)-3-hydroxypyrrolidin-1-yl]-3-(1H-pyrazol-5-yl)-N-[4-(trifluoromethoxy)phenyl]benzamide?
The InChIKey is XJCBYIYGKNVTRD-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H19F3N4O3/c22-21(23,24)31-16-4-2-14(3-5-16)26-20(30)13-1-6-19(28-10-8-15(29)12-28)17(11-13)18-7-9-25-27-18/h1-7,9,11,15,29H,8,10,12H2,(H,25,27)(H,26,30)/t15-/m1/s1.
What are the key properties of 4-[(3R)-3-hydroxypyrrolidin-1-yl]-3-(1H-pyrazol-5-yl)-N-[4-(trifluoromethoxy)phenyl]benzamide?
4-[(3R)-3-hydroxypyrrolidin-1-yl]-3-(1H-pyrazol-5-yl)-N-[4-(trifluoromethoxy)phenyl]benzamide has a molecular weight of 432.40 g/mol, XLogP of 3.80, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3-hydroxypyrrolidin-1-yl]-3-(1H-pyrazol-5-yl)-N-[4-(trifluoromethoxy)phenyl]benzamide is sourced from PubChem (CID 72544441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).