N-[4-[(3aR,9bS)-8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]butyl]-2-(trifluoromethyl)benzamide;hydrochloride

C24H25ClF3N3O2 — CID 70162087

IUPACN-[4-[(3aR,9bS)-8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]butyl]-2-(trifluoromethyl)benzamide;hydrochloride
SMILESCl.N#Cc1ccc2c(c1)[C@H]1CN(CCCCNC(=O)c3ccccc3C(F)(F)F)C[C@@H]1CO2
InChIInChI=1S/C24H24F3N3O2.ClH/c25-24(26,27)21-6-2-1-5-18(21)23(31)29-9-3-4-10-30-13-17-15-32-22-8-7-16(12-28)11-19(22)20(17)14-30;/h1-2,5-8,11,17,20H,3-4,9-10,13-15H2,(H,29,31);1H/t17-,20+;/m1./s1
InChIKeyJITIKIQGUICVFR-XLCHORMMSA-N
MW479.93 g/mol
LogP4.62
Rot. Bonds6

About N-[4-[(3aR,9bS)-8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]butyl]-2-(trifluoromethyl)benzamide;hydrochloride

N-[4-[(3aR,9bS)-8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]butyl]-2-(trifluoromethyl)benzamide;hydrochloride (PubChem CID 70162087) has the molecular formula C24H25ClF3N3O2 and a molecular weight of 479.93 g/mol. Its IUPAC name is N-[4-[(3aR,9bS)-8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]butyl]-2-(trifluoromethyl)benzamide;hydrochloride.

Molecular Properties

Compound NameN-[4-[(3aR,9bS)-8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]butyl]-2-(trifluoromethyl)benzamide;hydrochloride
PubChem CID70162087
Molecular FormulaC24H25ClF3N3O2
Molecular Weight479.93 g/mol
Exact Mass479.16
IUPAC NameN-[4-[(3aR,9bS)-8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]butyl]-2-(trifluoromethyl)benzamide;hydrochloride
SMILESCl.N#Cc1ccc2c(c1)[C@H]1CN(CCCCNC(=O)c3ccccc3C(F)(F)F)C[C@@H]1CO2
InChIInChI=1S/C24H24F3N3O2.ClH/c25-24(26,27)21-6-2-1-5-18(21)23(31)29-9-3-4-10-30-13-17-15-32-22-8-7-16(12-28)11-19(22)20(17)14-30;/h1-2,5-8,11,17,20H,3-4,9-10,13-15H2,(H,29,31);1H/t17-,20+;/m1./s1
InChIKeyJITIKIQGUICVFR-XLCHORMMSA-N
XLogP4.62
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.93
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[4-[(3aR,9bS)-8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]butyl]-2-(trifluoromethyl)benzamide;hydrochloride with MolForge

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Related Compounds

3-[[4-[2-[(3aS,9bR)-8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]ethyl]cyclohexyl]carbamoyl]benzoic acid;hydrochloride
CID 66840889
[4-[2-[(3aS,9bR)-8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]ethyl]cyclohexyl]carbamic acid
CID 66840220
2-(1,4-benzodioxin-6-ylmethyl)-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carbonitrile;hydrochloride
CID 22622640
2-[2-(3-nitrophenyl)ethyl]-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carbonitrile
CID 22622632
N-[4-[2-[(3aS,9bR)-8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]ethyl]cyclohexyl]-4-chlorobenzenesulfonamide;hydrochloride
CID 66840907
N-(4-aminobutyl)-2-(trifluoromethyl)benzamide
CID 60894679
(3aS,9bR)-2-[2-[4-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]cyclohexyl]ethyl]-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carbonitrile
CID 86650174
N-hexadecyl-2-(trifluoromethyl)benzamide
CID 91726412
N-octadecyl-2-(trifluoromethyl)benzamide
CID 91726413
2-[[4-[2-(4-methoxyphenyl)ethyl]phenyl]methyl]-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carbonitrile;hydrochloride
CID 22622684
N-(5-amino-4-methylpentyl)-2-(trifluoromethyl)benzamide
CID 106152852
N-(5-cyano-2-hydroxyphenyl)-2-(trifluoromethyl)benzamide
CID 58230860

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3aR,9bS)-8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]butyl]-2-(trifluoromethyl)benzamide;hydrochloride?
The IUPAC name of N-[4-[(3aR,9bS)-8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]butyl]-2-(trifluoromethyl)benzamide;hydrochloride (CID 70162087) is N-[4-[(3aR,9bS)-8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]butyl]-2-(trifluoromethyl)benzamide;hydrochloride.
What is the SMILES notation for N-[4-[(3aR,9bS)-8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]butyl]-2-(trifluoromethyl)benzamide;hydrochloride?
The canonical SMILES for N-[4-[(3aR,9bS)-8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]butyl]-2-(trifluoromethyl)benzamide;hydrochloride is Cl.N#Cc1ccc2c(c1)[C@H]1CN(CCCCNC(=O)c3ccccc3C(F)(F)F)C[C@@H]1CO2.
What is the InChIKey of N-[4-[(3aR,9bS)-8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]butyl]-2-(trifluoromethyl)benzamide;hydrochloride?
The InChIKey is JITIKIQGUICVFR-XLCHORMMSA-N. The full InChI is InChI=1S/C24H24F3N3O2.ClH/c25-24(26,27)21-6-2-1-5-18(21)23(31)29-9-3-4-10-30-13-17-15-32-22-8-7-16(12-28)11-19(22)20(17)14-30;/h1-2,5-8,11,17,20H,3-4,9-10,13-15H2,(H,29,31);1H/t17-,20+;/m1./s1.
What are the key properties of N-[4-[(3aR,9bS)-8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]butyl]-2-(trifluoromethyl)benzamide;hydrochloride?
N-[4-[(3aR,9bS)-8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]butyl]-2-(trifluoromethyl)benzamide;hydrochloride has a molecular weight of 479.93 g/mol, XLogP of 4.62, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3aR,9bS)-8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]butyl]-2-(trifluoromethyl)benzamide;hydrochloride is sourced from PubChem (CID 70162087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).