(4aR,10bS)-N-butyl-10b-methyl-4a-(2,2,2-trifluoroethyl)-1,2,3,4-tetrahydrophenanthridine-6-carboxamide

C21H27F3N2O — CID 167440973

IUPAC(4aR,10bS)-N-butyl-10b-methyl-4a-(2,2,2-trifluoroethyl)-1,2,3,4-tetrahydrophenanthridine-6-carboxamide
SMILESCCCCNC(=O)C1=N[C@@]2(CC(F)(F)F)CCCC[C@@]2(C)c2ccccc21
InChIInChI=1S/C21H27F3N2O/c1-3-4-13-25-18(27)17-15-9-5-6-10-16(15)19(2)11-7-8-12-20(19,26-17)14-21(22,23)24/h5-6,9-10H,3-4,7-8,11-14H2,1-2H3,(H,25,27)/t19-,20+/m0/s1
InChIKeyLPMDFPPVQKDQSD-VQTJNVASSA-N
MW380.45 g/mol
LogP4.93
Rot. Bonds5

About (4aR,10bS)-N-butyl-10b-methyl-4a-(2,2,2-trifluoroethyl)-1,2,3,4-tetrahydrophenanthridine-6-carboxamide

(4aR,10bS)-N-butyl-10b-methyl-4a-(2,2,2-trifluoroethyl)-1,2,3,4-tetrahydrophenanthridine-6-carboxamide (PubChem CID 167440973) has the molecular formula C21H27F3N2O and a molecular weight of 380.45 g/mol. Its IUPAC name is (4aR,10bS)-N-butyl-10b-methyl-4a-(2,2,2-trifluoroethyl)-1,2,3,4-tetrahydrophenanthridine-6-carboxamide.

Molecular Properties

Compound Name(4aR,10bS)-N-butyl-10b-methyl-4a-(2,2,2-trifluoroethyl)-1,2,3,4-tetrahydrophenanthridine-6-carboxamide
PubChem CID167440973
Molecular FormulaC21H27F3N2O
Molecular Weight380.45 g/mol
Exact Mass380.21
IUPAC Name(4aR,10bS)-N-butyl-10b-methyl-4a-(2,2,2-trifluoroethyl)-1,2,3,4-tetrahydrophenanthridine-6-carboxamide
SMILESCCCCNC(=O)C1=N[C@@]2(CC(F)(F)F)CCCC[C@@]2(C)c2ccccc21
InChIInChI=1S/C21H27F3N2O/c1-3-4-13-25-18(27)17-15-9-5-6-10-16(15)19(2)11-7-8-12-20(19,26-17)14-21(22,23)24/h5-6,9-10H,3-4,7-8,11-14H2,1-2H3,(H,25,27)/t19-,20+/m0/s1
InChIKeyLPMDFPPVQKDQSD-VQTJNVASSA-N
XLogP4.93
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4aR,10bS)-N-butyl-10b-methyl-4a-(2,2,2-trifluoroethyl)-1,2,3,4-tetrahydrophenanthridine-6-carboxamide?
The IUPAC name of (4aR,10bS)-N-butyl-10b-methyl-4a-(2,2,2-trifluoroethyl)-1,2,3,4-tetrahydrophenanthridine-6-carboxamide (CID 167440973) is (4aR,10bS)-N-butyl-10b-methyl-4a-(2,2,2-trifluoroethyl)-1,2,3,4-tetrahydrophenanthridine-6-carboxamide.
What is the SMILES notation for (4aR,10bS)-N-butyl-10b-methyl-4a-(2,2,2-trifluoroethyl)-1,2,3,4-tetrahydrophenanthridine-6-carboxamide?
The canonical SMILES for (4aR,10bS)-N-butyl-10b-methyl-4a-(2,2,2-trifluoroethyl)-1,2,3,4-tetrahydrophenanthridine-6-carboxamide is CCCCNC(=O)C1=N[C@@]2(CC(F)(F)F)CCCC[C@@]2(C)c2ccccc21.
What is the InChIKey of (4aR,10bS)-N-butyl-10b-methyl-4a-(2,2,2-trifluoroethyl)-1,2,3,4-tetrahydrophenanthridine-6-carboxamide?
The InChIKey is LPMDFPPVQKDQSD-VQTJNVASSA-N. The full InChI is InChI=1S/C21H27F3N2O/c1-3-4-13-25-18(27)17-15-9-5-6-10-16(15)19(2)11-7-8-12-20(19,26-17)14-21(22,23)24/h5-6,9-10H,3-4,7-8,11-14H2,1-2H3,(H,25,27)/t19-,20+/m0/s1.
What are the key properties of (4aR,10bS)-N-butyl-10b-methyl-4a-(2,2,2-trifluoroethyl)-1,2,3,4-tetrahydrophenanthridine-6-carboxamide?
(4aR,10bS)-N-butyl-10b-methyl-4a-(2,2,2-trifluoroethyl)-1,2,3,4-tetrahydrophenanthridine-6-carboxamide has a molecular weight of 380.45 g/mol, XLogP of 4.93, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,10bS)-N-butyl-10b-methyl-4a-(2,2,2-trifluoroethyl)-1,2,3,4-tetrahydrophenanthridine-6-carboxamide is sourced from PubChem (CID 167440973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).