N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide

C19H18BrF3N4O3 — CID 55695316

IUPACN-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide
SMILESO=C(Nc1cc2c(cc1Br)OCCO2)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C19H18BrF3N4O3/c20-13-9-15-16(30-8-7-29-15)10-14(13)25-18(28)27-5-3-26(4-6-27)17-2-1-12(11-24-17)19(21,22)23/h1-2,9-11H,3-8H2,(H,25,28)
InChIKeyUDLZTWZTQGLQAY-UHFFFAOYSA-N
MW487.28 g/mol
LogP3.99
Rot. Bonds2

About N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide

N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide (PubChem CID 55695316) has the molecular formula C19H18BrF3N4O3 and a molecular weight of 487.28 g/mol. Its IUPAC name is N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide
PubChem CID55695316
Molecular FormulaC19H18BrF3N4O3
Molecular Weight487.28 g/mol
Exact Mass486.05
IUPAC NameN-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide
SMILESO=C(Nc1cc2c(cc1Br)OCCO2)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C19H18BrF3N4O3/c20-13-9-15-16(30-8-7-29-15)10-14(13)25-18(28)27-5-3-26(4-6-27)17-2-1-12(11-24-17)19(21,22)23/h1-2,9-11H,3-8H2,(H,25,28)
InChIKeyUDLZTWZTQGLQAY-UHFFFAOYSA-N
XLogP3.99
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.28
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-chlorophenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide
CID 55351597
1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine
CID 32698855
N-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide
CID 155632607
N-[2-(1,2,4-triazol-1-yl)phenyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide
CID 167751484
[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophen-2-yl]-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
CID 30177792
N-(4-ethoxyphenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide
CID 122176304
[4-(trifluoromethyl)phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 27809741
(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanol
CID 7189234
2,2,3,3,4,4,4-heptafluoro-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butan-1-one
CID 4530139
cis-(1S,2R)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 51673380
2,2,2-trifluoroethyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
CID 47085107
4-methyl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pentan-1-one
CID 78772282

Frequently Asked Questions

What is the IUPAC name of N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide?
The IUPAC name of N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide (CID 55695316) is N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide.
What is the SMILES notation for N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide?
The canonical SMILES for N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide is O=C(Nc1cc2c(cc1Br)OCCO2)N1CCN(c2ccc(C(F)(F)F)cn2)CC1.
What is the InChIKey of N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide?
The InChIKey is UDLZTWZTQGLQAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrF3N4O3/c20-13-9-15-16(30-8-7-29-15)10-14(13)25-18(28)27-5-3-26(4-6-27)17-2-1-12(11-24-17)19(21,22)23/h1-2,9-11H,3-8H2,(H,25,28).
What are the key properties of N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide?
N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide has a molecular weight of 487.28 g/mol, XLogP of 3.99, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide is sourced from PubChem (CID 55695316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).