N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(2S,4S)-2-cyclopropyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-4-yl]formamide

C23H19F9N2O — CID 159715241

About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(2S,4S)-2-cyclopropyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-4-yl]formamide

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(2S,4S)-2-cyclopropyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-4-yl]formamide (PubChem CID 159715241) has the molecular formula C23H19F9N2O and a molecular weight of 510.40 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(2S,4S)-2-cyclopropyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-4-yl]formamide.

Molecular Properties

• Compound Name: N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(2S,4S)-2-cyclopropyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-4-yl]formamide
• PubChem CID: 159715241
• Molecular Formula: C23H19F9N2O
• Molecular Weight: 510.40 g/mol
• Exact Mass: 510.14
• IUPAC Name: N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(2S,4S)-2-cyclopropyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-4-yl]formamide
• SMILES: O=CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H]1C[C@@H](C2CC2)Nc2ccc(C(F)(F)F)cc21
• InChI: InChI=1S/C23H19F9N2O/c24-21(25,26)14-3-4-18-17(8-14)20(9-19(33-18)13-1-2-13)34(11-35)10-12-5-15(22(27,28)29)7-16(6-12)23(30,31)32/h3-8,11,13,19-20,33H,1-2,9-10H2/t19-,20-/m0/s1
• InChIKey: YOUSJCGWIHSILT-PMACEKPBSA-N
• XLogP: 7.04
• TPSA: 32.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.40
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(2S,4S)-2-cyclopropyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-4-yl]formamide?

The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(2S,4S)-2-cyclopropyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-4-yl]formamide (CID 159715241) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(2S,4S)-2-cyclopropyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-4-yl]formamide.

What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(2S,4S)-2-cyclopropyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-4-yl]formamide?

The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(2S,4S)-2-cyclopropyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-4-yl]formamide is O=CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H]1C[C@@H](C2CC2)Nc2ccc(C(F)(F)F)cc21.

What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(2S,4S)-2-cyclopropyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-4-yl]formamide?

The InChIKey is YOUSJCGWIHSILT-PMACEKPBSA-N. The full InChI is InChI=1S/C23H19F9N2O/c24-21(25,26)14-3-4-18-17(8-14)20(9-19(33-18)13-1-2-13)34(11-35)10-12-5-15(22(27,28)29)7-16(6-12)23(30,31)32/h3-8,11,13,19-20,33H,1-2,9-10H2/t19-,20-/m0/s1.

What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(2S,4S)-2-cyclopropyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-4-yl]formamide?

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(2S,4S)-2-cyclopropyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-4-yl]formamide has a molecular weight of 510.40 g/mol, XLogP of 7.04, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(2S,4S)-2-cyclopropyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-4-yl]formamide is sourced from PubChem (CID 159715241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).