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

C24H28F3N3O2 — CID 54176905

IUPAC(1S)-N-methyl-1-[2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-3,4-dihydro-1H-isochromene-6-carboxamide
SMILESCNC(=O)c1ccc2c(c1)CCO[C@H]2CCN1CCN(c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C24H28F3N3O2/c1-28-23(31)18-2-7-21-17(16-18)9-15-32-22(21)8-10-29-11-13-30(14-12-29)20-5-3-19(4-6-20)24(25,26)27/h2-7,16,22H,8-15H2,1H3,(H,28,31)/t22-/m0/s1
InChIKeyOZAMNAOLLOLKRG-QFIPXVFZSA-N
MW447.50 g/mol
LogP3.89
Rot. Bonds5

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

(1S)-N-methyl-1-[2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-3,4-dihydro-1H-isochromene-6-carboxamide (PubChem CID 54176905) has the molecular formula C24H28F3N3O2 and a molecular weight of 447.50 g/mol. Its IUPAC name is (1S)-N-methyl-1-[2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-3,4-dihydro-1H-isochromene-6-carboxamide.

Molecular Properties

Compound Name(1S)-N-methyl-1-[2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-3,4-dihydro-1H-isochromene-6-carboxamide
PubChem CID54176905
Molecular FormulaC24H28F3N3O2
Molecular Weight447.50 g/mol
Exact Mass447.21
IUPAC Name(1S)-N-methyl-1-[2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-3,4-dihydro-1H-isochromene-6-carboxamide
SMILESCNC(=O)c1ccc2c(c1)CCO[C@H]2CCN1CCN(c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C24H28F3N3O2/c1-28-23(31)18-2-7-21-17(16-18)9-15-32-22(21)8-10-29-11-13-30(14-12-29)20-5-3-19(4-6-20)24(25,26)27/h2-7,16,22H,8-15H2,1H3,(H,28,31)/t22-/m0/s1
InChIKeyOZAMNAOLLOLKRG-QFIPXVFZSA-N
XLogP3.89
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.50
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S)-N-methyl-1-[2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-3,4-dihydro-1H-isochromene-6-carboxamide?
The IUPAC name of (1S)-N-methyl-1-[2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-3,4-dihydro-1H-isochromene-6-carboxamide (CID 54176905) is (1S)-N-methyl-1-[2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-3,4-dihydro-1H-isochromene-6-carboxamide.
What is the SMILES notation for (1S)-N-methyl-1-[2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-3,4-dihydro-1H-isochromene-6-carboxamide?
The canonical SMILES for (1S)-N-methyl-1-[2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-3,4-dihydro-1H-isochromene-6-carboxamide is CNC(=O)c1ccc2c(c1)CCO[C@H]2CCN1CCN(c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of (1S)-N-methyl-1-[2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-3,4-dihydro-1H-isochromene-6-carboxamide?
The InChIKey is OZAMNAOLLOLKRG-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H28F3N3O2/c1-28-23(31)18-2-7-21-17(16-18)9-15-32-22(21)8-10-29-11-13-30(14-12-29)20-5-3-19(4-6-20)24(25,26)27/h2-7,16,22H,8-15H2,1H3,(H,28,31)/t22-/m0/s1.
What are the key properties of (1S)-N-methyl-1-[2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-3,4-dihydro-1H-isochromene-6-carboxamide?
(1S)-N-methyl-1-[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 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-methyl-1-[2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-3,4-dihydro-1H-isochromene-6-carboxamide is sourced from PubChem (CID 54176905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).