(4aS,9bR)-N-(2,4-difluorophenyl)-5-methyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-8-amine

C19H18F5N3 — CID 21056591

IUPAC(4aS,9bR)-N-(2,4-difluorophenyl)-5-methyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-8-amine
SMILESCN1c2c(cc(Nc3ccc(F)cc3F)cc2C(F)(F)F)[C@@H]2CNCC[C@@H]21
InChIInChI=1S/C19H18F5N3/c1-27-17-4-5-25-9-13(17)12-7-11(8-14(18(12)27)19(22,23)24)26-16-3-2-10(20)6-15(16)21/h2-3,6-8,13,17,25-26H,4-5,9H2,1H3/t13-,17-/m0/s1
InChIKeyUWGRXVIFMWQIMO-GUYCJALGSA-N
MW383.36 g/mol
LogP4.62
Rot. Bonds2

About (4aS,9bR)-N-(2,4-difluorophenyl)-5-methyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-8-amine

(4aS,9bR)-N-(2,4-difluorophenyl)-5-methyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-8-amine (PubChem CID 21056591) has the molecular formula C19H18F5N3 and a molecular weight of 383.36 g/mol. Its IUPAC name is (4aS,9bR)-N-(2,4-difluorophenyl)-5-methyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-8-amine.

Molecular Properties

Compound Name(4aS,9bR)-N-(2,4-difluorophenyl)-5-methyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-8-amine
PubChem CID21056591
Molecular FormulaC19H18F5N3
Molecular Weight383.36 g/mol
Exact Mass383.14
IUPAC Name(4aS,9bR)-N-(2,4-difluorophenyl)-5-methyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-8-amine
SMILESCN1c2c(cc(Nc3ccc(F)cc3F)cc2C(F)(F)F)[C@@H]2CNCC[C@@H]21
InChIInChI=1S/C19H18F5N3/c1-27-17-4-5-25-9-13(17)12-7-11(8-14(18(12)27)19(22,23)24)26-16-3-2-10(20)6-15(16)21/h2-3,6-8,13,17,25-26H,4-5,9H2,1H3/t13-,17-/m0/s1
InChIKeyUWGRXVIFMWQIMO-GUYCJALGSA-N
XLogP4.62
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.36
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (4aS,9bR)-N-(2,4-difluorophenyl)-5-methyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-8-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,9bR)-N-(2,4-difluorophenyl)-5-methyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-8-amine?
The IUPAC name of (4aS,9bR)-N-(2,4-difluorophenyl)-5-methyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-8-amine (CID 21056591) is (4aS,9bR)-N-(2,4-difluorophenyl)-5-methyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-8-amine.
What is the SMILES notation for (4aS,9bR)-N-(2,4-difluorophenyl)-5-methyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-8-amine?
The canonical SMILES for (4aS,9bR)-N-(2,4-difluorophenyl)-5-methyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-8-amine is CN1c2c(cc(Nc3ccc(F)cc3F)cc2C(F)(F)F)[C@@H]2CNCC[C@@H]21.
What is the InChIKey of (4aS,9bR)-N-(2,4-difluorophenyl)-5-methyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-8-amine?
The InChIKey is UWGRXVIFMWQIMO-GUYCJALGSA-N. The full InChI is InChI=1S/C19H18F5N3/c1-27-17-4-5-25-9-13(17)12-7-11(8-14(18(12)27)19(22,23)24)26-16-3-2-10(20)6-15(16)21/h2-3,6-8,13,17,25-26H,4-5,9H2,1H3/t13-,17-/m0/s1.
What are the key properties of (4aS,9bR)-N-(2,4-difluorophenyl)-5-methyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-8-amine?
(4aS,9bR)-N-(2,4-difluorophenyl)-5-methyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-8-amine has a molecular weight of 383.36 g/mol, XLogP of 4.62, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,9bR)-N-(2,4-difluorophenyl)-5-methyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-8-amine is sourced from PubChem (CID 21056591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).