(2S,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-cyclopropyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-4-amine;ethyl formate

C25H25F9N2O2 — CID 159623094

IUPAC(2S,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-cyclopropyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-4-amine;ethyl formate
SMILESCCOC=O.FC(F)(F)c1cc(CN[C@H]2C[C@@H](C3CC3)Nc3ccc(C(F)(F)F)cc32)cc(C(F)(F)F)c1
InChIInChI=1S/C22H19F9N2.C3H6O2/c23-20(24,25)13-3-4-17-16(8-13)19(9-18(33-17)12-1-2-12)32-10-11-5-14(21(26,27)28)7-15(6-11)22(29,30)31;1-2-5-3-4/h3-8,12,18-19,32-33H,1-2,9-10H2;3H,2H2,1H3/t18-,19-;/m0./s1
InChIKeyMODIOHPNGCFKMI-HLRBRJAUSA-N
MW556.47 g/mol
LogP7.35
Rot. Bonds6

About (2S,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-cyclopropyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-4-amine;ethyl formate

(2S,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-cyclopropyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-4-amine;ethyl formate (PubChem CID 159623094) has the molecular formula C25H25F9N2O2 and a molecular weight of 556.47 g/mol. Its IUPAC name is (2S,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-cyclopropyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-4-amine;ethyl formate.

Molecular Properties

Compound Name(2S,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-cyclopropyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-4-amine;ethyl formate
PubChem CID159623094
Molecular FormulaC25H25F9N2O2
Molecular Weight556.47 g/mol
Exact Mass556.18
IUPAC Name(2S,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-cyclopropyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-4-amine;ethyl formate
SMILESCCOC=O.FC(F)(F)c1cc(CN[C@H]2C[C@@H](C3CC3)Nc3ccc(C(F)(F)F)cc32)cc(C(F)(F)F)c1
InChIInChI=1S/C22H19F9N2.C3H6O2/c23-20(24,25)13-3-4-17-16(8-13)19(9-18(33-17)12-1-2-12)32-10-11-5-14(21(26,27)28)7-15(6-11)22(29,30)31;1-2-5-3-4/h3-8,12,18-19,32-33H,1-2,9-10H2;3H,2H2,1H3/t18-,19-;/m0./s1
InChIKeyMODIOHPNGCFKMI-HLRBRJAUSA-N
XLogP7.35
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.47
LogP ≤ 57.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-cyclopropyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-4-amine;ethyl formate?
The IUPAC name of (2S,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-cyclopropyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-4-amine;ethyl formate (CID 159623094) is (2S,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-cyclopropyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-4-amine;ethyl formate.
What is the SMILES notation for (2S,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-cyclopropyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-4-amine;ethyl formate?
The canonical SMILES for (2S,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-cyclopropyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-4-amine;ethyl formate is CCOC=O.FC(F)(F)c1cc(CN[C@H]2C[C@@H](C3CC3)Nc3ccc(C(F)(F)F)cc32)cc(C(F)(F)F)c1.
What is the InChIKey of (2S,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-cyclopropyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-4-amine;ethyl formate?
The InChIKey is MODIOHPNGCFKMI-HLRBRJAUSA-N. The full InChI is InChI=1S/C22H19F9N2.C3H6O2/c23-20(24,25)13-3-4-17-16(8-13)19(9-18(33-17)12-1-2-12)32-10-11-5-14(21(26,27)28)7-15(6-11)22(29,30)31;1-2-5-3-4/h3-8,12,18-19,32-33H,1-2,9-10H2;3H,2H2,1H3/t18-,19-;/m0./s1.
What are the key properties of (2S,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-cyclopropyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-4-amine;ethyl formate?
(2S,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-cyclopropyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-4-amine;ethyl formate has a molecular weight of 556.47 g/mol, XLogP of 7.35, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-cyclopropyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-4-amine;ethyl formate is sourced from PubChem (CID 159623094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).