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

C28H29F9N2O3 — CID 159448436

IUPACN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(2S,4S)-2-cyclopropyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-4-yl]acetamide;propyl formate
SMILESCC(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H]1C[C@@H](C2CC2)Nc2ccc(C(F)(F)F)cc21.CCCOC=O
InChIInChI=1S/C24H21F9N2O.C4H8O2/c1-12(36)35(11-13-6-16(23(28,29)30)8-17(7-13)24(31,32)33)21-10-20(14-2-3-14)34-19-5-4-15(9-18(19)21)22(25,26)27;1-2-3-6-4-5/h4-9,14,20-21,34H,2-3,10-11H2,1H3;4H,2-3H2,1H3/t20-,21-;/m0./s1
InChIKeyLTBDXKHHNMSLFX-GUTACTQSSA-N
MW612.53 g/mol
LogP8.00
Rot. Bonds7

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

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(2S,4S)-2-cyclopropyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-4-yl]acetamide;propyl formate (PubChem CID 159448436) has the molecular formula C28H29F9N2O3 and a molecular weight of 612.53 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]acetamide;propyl formate.

Molecular Properties

Compound NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(2S,4S)-2-cyclopropyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-4-yl]acetamide;propyl formate
PubChem CID159448436
Molecular FormulaC28H29F9N2O3
Molecular Weight612.53 g/mol
Exact Mass612.20
IUPAC NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(2S,4S)-2-cyclopropyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-4-yl]acetamide;propyl formate
SMILESCC(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H]1C[C@@H](C2CC2)Nc2ccc(C(F)(F)F)cc21.CCCOC=O
InChIInChI=1S/C24H21F9N2O.C4H8O2/c1-12(36)35(11-13-6-16(23(28,29)30)8-17(7-13)24(31,32)33)21-10-20(14-2-3-14)34-19-5-4-15(9-18(19)21)22(25,26)27;1-2-3-6-4-5/h4-9,14,20-21,34H,2-3,10-11H2,1H3;4H,2-3H2,1H3/t20-,21-;/m0./s1
InChIKeyLTBDXKHHNMSLFX-GUTACTQSSA-N
XLogP8.00
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.53
LogP ≤ 58.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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]acetamide;propyl formate?
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]acetamide;propyl formate (CID 159448436) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(2S,4S)-2-cyclopropyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-4-yl]acetamide;propyl formate.
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]acetamide;propyl formate?
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]acetamide;propyl formate is CC(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H]1C[C@@H](C2CC2)Nc2ccc(C(F)(F)F)cc21.CCCOC=O.
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]acetamide;propyl formate?
The InChIKey is LTBDXKHHNMSLFX-GUTACTQSSA-N. The full InChI is InChI=1S/C24H21F9N2O.C4H8O2/c1-12(36)35(11-13-6-16(23(28,29)30)8-17(7-13)24(31,32)33)21-10-20(14-2-3-14)34-19-5-4-15(9-18(19)21)22(25,26)27;1-2-3-6-4-5/h4-9,14,20-21,34H,2-3,10-11H2,1H3;4H,2-3H2,1H3/t20-,21-;/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]acetamide;propyl formate?
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(2S,4S)-2-cyclopropyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-4-yl]acetamide;propyl formate has a molecular weight of 612.53 g/mol, XLogP of 8.00, 7 rotatable bonds, 1 hydrogen bond donors, and 4 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]acetamide;propyl formate is sourced from PubChem (CID 159448436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).