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

C23H21F9N2O2 — CID 90707514

IUPACN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(2S,4S)-2-(methoxymethyl)-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-4-yl]acetamide
SMILESCOC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(C)=O)c2cc(C(F)(F)F)ccc2N1
InChIInChI=1S/C23H21F9N2O2/c1-12(35)34(10-13-5-15(22(27,28)29)7-16(6-13)23(30,31)32)20-9-17(11-36-2)33-19-4-3-14(8-18(19)20)21(24,25)26/h3-8,17,20,33H,9-11H2,1-2H3/t17-,20-/m0/s1
InChIKeyBQDUVAJSTWVVQY-PXNSSMCTSA-N
MW528.42 g/mol
LogP6.66
Rot. Bonds5

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

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(2S,4S)-2-(methoxymethyl)-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-4-yl]acetamide (PubChem CID 90707514) has the molecular formula C23H21F9N2O2 and a molecular weight of 528.42 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(2S,4S)-2-(methoxymethyl)-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-4-yl]acetamide.

Molecular Properties

Compound NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(2S,4S)-2-(methoxymethyl)-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-4-yl]acetamide
PubChem CID90707514
Molecular FormulaC23H21F9N2O2
Molecular Weight528.42 g/mol
Exact Mass528.15
IUPAC NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(2S,4S)-2-(methoxymethyl)-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-4-yl]acetamide
SMILESCOC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(C)=O)c2cc(C(F)(F)F)ccc2N1
InChIInChI=1S/C23H21F9N2O2/c1-12(35)34(10-13-5-15(22(27,28)29)7-16(6-13)23(30,31)32)20-9-17(11-36-2)33-19-4-3-14(8-18(19)20)21(24,25)26/h3-8,17,20,33H,9-11H2,1-2H3/t17-,20-/m0/s1
InChIKeyBQDUVAJSTWVVQY-PXNSSMCTSA-N
XLogP6.66
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.42
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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
1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[(2S,4S)-2-cyclopropyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-4-yl]urea
CID 160713569
ethyl (2R,4R)-4-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2-cyclobutyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 139983037
2-(methoxymethyl)-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinoxaline
CID 113324376
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-(8-chloro-2,3,4,5-tetrahydro-1H-1-benzazepin-5-yl)acetamide
CID 59003177
ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-1H-quinoline-2-carboxylate
CID 154452584
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(2S,4S)-2-cyclopropyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-4-yl]formamide
CID 159715241
2-[4-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]propyl formate
CID 174431498
propyl (2S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-cyclopropyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline-3-carboxylate
CID 87980271
prop-1-en-2-yl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-cyclopropyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 87953598
ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-cyclobutyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 87953986
4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-(1,1,2,2,2-pentadeuterioethyl)-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylic acid
CID 87491878

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(2S,4S)-2-(methoxymethyl)-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-4-yl]acetamide?
The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(2S,4S)-2-(methoxymethyl)-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-4-yl]acetamide (CID 90707514) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(2S,4S)-2-(methoxymethyl)-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-4-yl]acetamide.
What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(2S,4S)-2-(methoxymethyl)-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-4-yl]acetamide?
The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(2S,4S)-2-(methoxymethyl)-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-4-yl]acetamide is COC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(C)=O)c2cc(C(F)(F)F)ccc2N1.
What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(2S,4S)-2-(methoxymethyl)-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-4-yl]acetamide?
The InChIKey is BQDUVAJSTWVVQY-PXNSSMCTSA-N. The full InChI is InChI=1S/C23H21F9N2O2/c1-12(35)34(10-13-5-15(22(27,28)29)7-16(6-13)23(30,31)32)20-9-17(11-36-2)33-19-4-3-14(8-18(19)20)21(24,25)26/h3-8,17,20,33H,9-11H2,1-2H3/t17-,20-/m0/s1.
What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(2S,4S)-2-(methoxymethyl)-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-4-yl]acetamide?
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(2S,4S)-2-(methoxymethyl)-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-4-yl]acetamide has a molecular weight of 528.42 g/mol, XLogP of 6.66, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(2S,4S)-2-(methoxymethyl)-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-4-yl]acetamide is sourced from PubChem (CID 90707514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).