3-(2-oxochromen-3-yl)-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]benzamide

C27H21F3N2O3 — CID 4269042

IUPAC3-(2-oxochromen-3-yl)-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]benzamide
SMILESO=C(Nc1cc(C(F)(F)F)ccc1N1CCCC1)c1cccc(-c2cc3ccccc3oc2=O)c1
InChIInChI=1S/C27H21F3N2O3/c28-27(29,30)20-10-11-23(32-12-3-4-13-32)22(16-20)31-25(33)19-8-5-7-17(14-19)21-15-18-6-1-2-9-24(18)35-26(21)34/h1-2,5-11,14-16H,3-4,12-13H2,(H,31,33)
InChIKeyGTDBBHPYECOOGD-UHFFFAOYSA-N
MW478.47 g/mol
LogP6.33
Rot. Bonds4

About 3-(2-oxochromen-3-yl)-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]benzamide

3-(2-oxochromen-3-yl)-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 4269042) has the molecular formula C27H21F3N2O3 and a molecular weight of 478.47 g/mol. Its IUPAC name is 3-(2-oxochromen-3-yl)-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-(2-oxochromen-3-yl)-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]benzamide
PubChem CID4269042
Molecular FormulaC27H21F3N2O3
Molecular Weight478.47 g/mol
Exact Mass478.15
IUPAC Name3-(2-oxochromen-3-yl)-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]benzamide
SMILESO=C(Nc1cc(C(F)(F)F)ccc1N1CCCC1)c1cccc(-c2cc3ccccc3oc2=O)c1
InChIInChI=1S/C27H21F3N2O3/c28-27(29,30)20-10-11-23(32-12-3-4-13-32)22(16-20)31-25(33)19-8-5-7-17(14-19)21-15-18-6-1-2-9-24(18)35-26(21)34/h1-2,5-11,14-16H,3-4,12-13H2,(H,31,33)
InChIKeyGTDBBHPYECOOGD-UHFFFAOYSA-N
XLogP6.33
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.47
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

3-(2-oxochromen-3-yl)-N-[2-(trifluoromethyl)phenyl]benzamide
CID 4519459
N-(3-chloro-4-morpholin-4-ylphenyl)-3-(2-oxochromen-3-yl)benzamide
CID 1253836
N-[3-chloro-4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]-3-(2-oxochromen-3-yl)benzamide
CID 3909599
N-(2-fluoro-4-iodophenyl)-3-(2-oxochromen-3-yl)benzamide
CID 3617526
4-[[3-(2-oxochromen-3-yl)benzoyl]amino]benzoic acid
CID 28675540
4-(2-oxochromen-3-yl)-N-[2-(trifluoromethyl)phenyl]benzamide
CID 4243574
2-iodo-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzamide
CID 2067749
N-(4-methylphenyl)-3-(2-oxochromen-3-yl)benzamide
CID 4237295
N-[4-(4-methylpiperidin-1-yl)phenyl]-3-(2-oxochromen-3-yl)benzamide
CID 3645617
4-(aminomethyl)-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzamide;dihydrochloride
CID 119828240
3-nitro-N-[[3-(2-oxochromen-3-yl)phenyl]carbamothioyl]-4-pyrrolidin-1-ylbenzamide
CID 17115765
4-nitro-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]benzamide
CID 1421990

Frequently Asked Questions

What is the IUPAC name of 3-(2-oxochromen-3-yl)-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-(2-oxochromen-3-yl)-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]benzamide (CID 4269042) is 3-(2-oxochromen-3-yl)-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-(2-oxochromen-3-yl)-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-(2-oxochromen-3-yl)-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]benzamide is O=C(Nc1cc(C(F)(F)F)ccc1N1CCCC1)c1cccc(-c2cc3ccccc3oc2=O)c1.
What is the InChIKey of 3-(2-oxochromen-3-yl)-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]benzamide?
The InChIKey is GTDBBHPYECOOGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F3N2O3/c28-27(29,30)20-10-11-23(32-12-3-4-13-32)22(16-20)31-25(33)19-8-5-7-17(14-19)21-15-18-6-1-2-9-24(18)35-26(21)34/h1-2,5-11,14-16H,3-4,12-13H2,(H,31,33).
What are the key properties of 3-(2-oxochromen-3-yl)-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]benzamide?
3-(2-oxochromen-3-yl)-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 478.47 g/mol, XLogP of 6.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-oxochromen-3-yl)-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 4269042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).