N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-1,3-benzodioxole-5-carboxamide

C19H17F3N2O3 — CID 1296199

IUPACN-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(Nc1cc(C(F)(F)F)ccc1N1CCCC1)c1ccc2c(c1)OCO2
InChIInChI=1S/C19H17F3N2O3/c20-19(21,22)13-4-5-15(24-7-1-2-8-24)14(10-13)23-18(25)12-3-6-16-17(9-12)27-11-26-16/h3-6,9-10H,1-2,7-8,11H2,(H,23,25)
InChIKeyQAEGTFCYFNBWKB-UHFFFAOYSA-N
MW378.35 g/mol
LogP4.29
Rot. Bonds3

About N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-1,3-benzodioxole-5-carboxamide

N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 1296199) has the molecular formula C19H17F3N2O3 and a molecular weight of 378.35 g/mol. Its IUPAC name is N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-1,3-benzodioxole-5-carboxamide
PubChem CID1296199
Molecular FormulaC19H17F3N2O3
Molecular Weight378.35 g/mol
Exact Mass378.12
IUPAC NameN-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(Nc1cc(C(F)(F)F)ccc1N1CCCC1)c1ccc2c(c1)OCO2
InChIInChI=1S/C19H17F3N2O3/c20-19(21,22)13-4-5-15(24-7-1-2-8-24)14(10-13)23-18(25)12-3-6-16-17(9-12)27-11-26-16/h3-6,9-10H,1-2,7-8,11H2,(H,23,25)
InChIKeyQAEGTFCYFNBWKB-UHFFFAOYSA-N
XLogP4.29
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.35
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-(4-(Benzo[d][1,3]dioxole-5-carbonyl)piperazin-1-yl)phenyl)ethanone
CID 1245700
N-(4-methoxyphenyl)-1,3-benzodioxole-5-carboxamide
CID 321423
N-(2-aminophenyl)-4-[[1,3-benzodioxol-5-ylmethyl(2-hydroxyethyl)amino]methyl]benzamide
CID 11690271
1,3-benzodioxol-5-yl(2,3-dihydro-1H-indol-1-yl)methanone
CID 669591
N-[4-(diethylamino)phenyl]-1,3-benzodioxole-5-carboxamide
CID 844944
Benzo[1,3]dioxol-5-yl-[4-(4-fluoro-phenyl)-piperazin-1-yl]-methanone
CID 647876
N-(2-Methoxy-5-methylphenyl)-1,3-benzodioxole-5-carboxamide
CID 647869
5-[4-(1,3-Benzodioxol-5-Ylcarbonyl)piperazin-1-Yl]-2,3-Dihydroinden-1-One
CID 137348519
N-(4-benzamido-3-methylphenyl)-1,3-benzodioxole-5-carboxamide
CID 1092904
N-(2-fluorophenyl)-1,3-benzodioxole-5-carboxamide
CID 669568
Ethyl 3-[(1,3-benzodioxol-5-ylcarbonyl)amino]benzoate
CID 670756
N-[4-(diethylamino)-2-methylphenyl]-1,3-benzodioxole-5-carboxamide
CID 952843

Frequently Asked Questions

What is the IUPAC name of N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-1,3-benzodioxole-5-carboxamide (CID 1296199) is N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-1,3-benzodioxole-5-carboxamide is O=C(Nc1cc(C(F)(F)F)ccc1N1CCCC1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is QAEGTFCYFNBWKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N2O3/c20-19(21,22)13-4-5-15(24-7-1-2-8-24)14(10-13)23-18(25)12-3-6-16-17(9-12)27-11-26-16/h3-6,9-10H,1-2,7-8,11H2,(H,23,25).
What are the key properties of N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-1,3-benzodioxole-5-carboxamide?
N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 378.35 g/mol, XLogP of 4.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 1296199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).