N-methyl-N-[2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-3,4-dihydro-1H-isochromene-6-carboxamide

C24H28F3N3O2 — CID 67621328

IUPACN-methyl-N-[2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-3,4-dihydro-1H-isochromene-6-carboxamide
SMILESCN(CCN1CCN(c2ccc(C(F)(F)F)cc2)CC1)C(=O)c1ccc2c(c1)CCOC2
InChIInChI=1S/C24H28F3N3O2/c1-28(23(31)19-2-3-20-17-32-15-8-18(20)16-19)9-10-29-11-13-30(14-12-29)22-6-4-21(5-7-22)24(25,26)27/h2-7,16H,8-15,17H2,1H3
InChIKeyABNXHSDILUJYGZ-UHFFFAOYSA-N
MW447.50 g/mol
LogP3.67
Rot. Bonds5

About N-methyl-N-[2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-3,4-dihydro-1H-isochromene-6-carboxamide

N-methyl-N-[2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-3,4-dihydro-1H-isochromene-6-carboxamide (PubChem CID 67621328) has the molecular formula C24H28F3N3O2 and a molecular weight of 447.50 g/mol. Its IUPAC name is N-methyl-N-[2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-3,4-dihydro-1H-isochromene-6-carboxamide.

Molecular Properties

Compound NameN-methyl-N-[2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-3,4-dihydro-1H-isochromene-6-carboxamide
PubChem CID67621328
Molecular FormulaC24H28F3N3O2
Molecular Weight447.50 g/mol
Exact Mass447.21
IUPAC NameN-methyl-N-[2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-3,4-dihydro-1H-isochromene-6-carboxamide
SMILESCN(CCN1CCN(c2ccc(C(F)(F)F)cc2)CC1)C(=O)c1ccc2c(c1)CCOC2
InChIInChI=1S/C24H28F3N3O2/c1-28(23(31)19-2-3-20-17-32-15-8-18(20)16-19)9-10-29-11-13-30(14-12-29)22-6-4-21(5-7-22)24(25,26)27/h2-7,16H,8-15,17H2,1H3
InChIKeyABNXHSDILUJYGZ-UHFFFAOYSA-N
XLogP3.67
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.50
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-3,4-dihydro-1H-isochromene-6-carboxamide?
The IUPAC name of N-methyl-N-[2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-3,4-dihydro-1H-isochromene-6-carboxamide (CID 67621328) is N-methyl-N-[2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-3,4-dihydro-1H-isochromene-6-carboxamide.
What is the SMILES notation for N-methyl-N-[2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-3,4-dihydro-1H-isochromene-6-carboxamide?
The canonical SMILES for N-methyl-N-[2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-3,4-dihydro-1H-isochromene-6-carboxamide is CN(CCN1CCN(c2ccc(C(F)(F)F)cc2)CC1)C(=O)c1ccc2c(c1)CCOC2.
What is the InChIKey of N-methyl-N-[2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-3,4-dihydro-1H-isochromene-6-carboxamide?
The InChIKey is ABNXHSDILUJYGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3N3O2/c1-28(23(31)19-2-3-20-17-32-15-8-18(20)16-19)9-10-29-11-13-30(14-12-29)22-6-4-21(5-7-22)24(25,26)27/h2-7,16H,8-15,17H2,1H3.
What are the key properties of N-methyl-N-[2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-3,4-dihydro-1H-isochromene-6-carboxamide?
N-methyl-N-[2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-3,4-dihydro-1H-isochromene-6-carboxamide has a molecular weight of 447.50 g/mol, XLogP of 3.67, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-3,4-dihydro-1H-isochromene-6-carboxamide is sourced from PubChem (CID 67621328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).