N-[(2R)-4-[(2S,3R,4S)-2-cyclohexa-2,4-dien-1-yl-4-methyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]-2-methylbutyl]piperazine-1-carboxamide

C27H37F3N4O — CID 71193404

IUPACN-[(2R)-4-[(2S,3R,4S)-2-cyclohexa-2,4-dien-1-yl-4-methyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]-2-methylbutyl]piperazine-1-carboxamide
SMILESC[C@H](CC[C@@H]1[C@H](C)c2cc(C(F)(F)F)ccc2N[C@H]1C1C=CC=CC1)CNC(=O)N1CCNCC1
InChIInChI=1S/C27H37F3N4O/c1-18(17-32-26(35)34-14-12-31-13-15-34)8-10-22-19(2)23-16-21(27(28,29)30)9-11-24(23)33-25(22)20-6-4-3-5-7-20/h3-6,9,11,16,18-20,22,25,31,33H,7-8,10,12-15,17H2,1-2H3,(H,32,35)/t18-,19+,20?,22-,25+/m1/s1
InChIKeyJZBGLKRALZZQJB-PRHRVIEYSA-N
MW490.61 g/mol
LogP5.38
Rot. Bonds6

About N-[(2R)-4-[(2S,3R,4S)-2-cyclohexa-2,4-dien-1-yl-4-methyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]-2-methylbutyl]piperazine-1-carboxamide

N-[(2R)-4-[(2S,3R,4S)-2-cyclohexa-2,4-dien-1-yl-4-methyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]-2-methylbutyl]piperazine-1-carboxamide (PubChem CID 71193404) has the molecular formula C27H37F3N4O and a molecular weight of 490.61 g/mol. Its IUPAC name is N-[(2R)-4-[(2S,3R,4S)-2-cyclohexa-2,4-dien-1-yl-4-methyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]-2-methylbutyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[(2R)-4-[(2S,3R,4S)-2-cyclohexa-2,4-dien-1-yl-4-methyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]-2-methylbutyl]piperazine-1-carboxamide
PubChem CID71193404
Molecular FormulaC27H37F3N4O
Molecular Weight490.61 g/mol
Exact Mass490.29
IUPAC NameN-[(2R)-4-[(2S,3R,4S)-2-cyclohexa-2,4-dien-1-yl-4-methyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]-2-methylbutyl]piperazine-1-carboxamide
SMILESC[C@H](CC[C@@H]1[C@H](C)c2cc(C(F)(F)F)ccc2N[C@H]1C1C=CC=CC1)CNC(=O)N1CCNCC1
InChIInChI=1S/C27H37F3N4O/c1-18(17-32-26(35)34-14-12-31-13-15-34)8-10-22-19(2)23-16-21(27(28,29)30)9-11-24(23)33-25(22)20-6-4-3-5-7-20/h3-6,9,11,16,18-20,22,25,31,33H,7-8,10,12-15,17H2,1-2H3,(H,32,35)/t18-,19+,20?,22-,25+/m1/s1
InChIKeyJZBGLKRALZZQJB-PRHRVIEYSA-N
XLogP5.38
TPSA56.40 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.61
LogP ≤ 55.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze N-[(2R)-4-[(2S,3R,4S)-2-cyclohexa-2,4-dien-1-yl-4-methyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]-2-methylbutyl]piperazine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-4-[(2S,3R,4S)-2-cyclohexa-2,4-dien-1-yl-4-methyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]-2-methylbutyl]piperazine-1-carboxamide?
The IUPAC name of N-[(2R)-4-[(2S,3R,4S)-2-cyclohexa-2,4-dien-1-yl-4-methyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]-2-methylbutyl]piperazine-1-carboxamide (CID 71193404) is N-[(2R)-4-[(2S,3R,4S)-2-cyclohexa-2,4-dien-1-yl-4-methyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]-2-methylbutyl]piperazine-1-carboxamide.
What is the SMILES notation for N-[(2R)-4-[(2S,3R,4S)-2-cyclohexa-2,4-dien-1-yl-4-methyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]-2-methylbutyl]piperazine-1-carboxamide?
The canonical SMILES for N-[(2R)-4-[(2S,3R,4S)-2-cyclohexa-2,4-dien-1-yl-4-methyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]-2-methylbutyl]piperazine-1-carboxamide is C[C@H](CC[C@@H]1[C@H](C)c2cc(C(F)(F)F)ccc2N[C@H]1C1C=CC=CC1)CNC(=O)N1CCNCC1.
What is the InChIKey of N-[(2R)-4-[(2S,3R,4S)-2-cyclohexa-2,4-dien-1-yl-4-methyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]-2-methylbutyl]piperazine-1-carboxamide?
The InChIKey is JZBGLKRALZZQJB-PRHRVIEYSA-N. The full InChI is InChI=1S/C27H37F3N4O/c1-18(17-32-26(35)34-14-12-31-13-15-34)8-10-22-19(2)23-16-21(27(28,29)30)9-11-24(23)33-25(22)20-6-4-3-5-7-20/h3-6,9,11,16,18-20,22,25,31,33H,7-8,10,12-15,17H2,1-2H3,(H,32,35)/t18-,19+,20?,22-,25+/m1/s1.
What are the key properties of N-[(2R)-4-[(2S,3R,4S)-2-cyclohexa-2,4-dien-1-yl-4-methyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]-2-methylbutyl]piperazine-1-carboxamide?
N-[(2R)-4-[(2S,3R,4S)-2-cyclohexa-2,4-dien-1-yl-4-methyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]-2-methylbutyl]piperazine-1-carboxamide has a molecular weight of 490.61 g/mol, XLogP of 5.38, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-4-[(2S,3R,4S)-2-cyclohexa-2,4-dien-1-yl-4-methyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]-2-methylbutyl]piperazine-1-carboxamide is sourced from PubChem (CID 71193404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).