N-[(2R)-4-amino-4-oxobutan-2-yl]-8-[(4S)-4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxamide

C21H22F3N3O2 — CID 170163967

IUPACN-[(2R)-4-amino-4-oxobutan-2-yl]-8-[(4S)-4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxamide
SMILESC[C@H](CC(N)=O)NC(=O)c1cnc2c(C3=CC[C@@H](C(F)(F)F)CC3)cccc2c1
InChIInChI=1S/C21H22F3N3O2/c1-12(9-18(25)28)27-20(29)15-10-14-3-2-4-17(19(14)26-11-15)13-5-7-16(8-6-13)21(22,23)24/h2-5,10-12,16H,6-9H2,1H3,(H2,25,28)(H,27,29)/t12-,16-/m1/s1
InChIKeyJIBCDPQEWLYSPK-MLGOLLRUSA-N
MW405.42 g/mol
LogP3.97
Rot. Bonds5

About N-[(2R)-4-amino-4-oxobutan-2-yl]-8-[(4S)-4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxamide

N-[(2R)-4-amino-4-oxobutan-2-yl]-8-[(4S)-4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxamide (PubChem CID 170163967) has the molecular formula C21H22F3N3O2 and a molecular weight of 405.42 g/mol. Its IUPAC name is N-[(2R)-4-amino-4-oxobutan-2-yl]-8-[(4S)-4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxamide.

Molecular Properties

Compound NameN-[(2R)-4-amino-4-oxobutan-2-yl]-8-[(4S)-4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxamide
PubChem CID170163967
Molecular FormulaC21H22F3N3O2
Molecular Weight405.42 g/mol
Exact Mass405.17
IUPAC NameN-[(2R)-4-amino-4-oxobutan-2-yl]-8-[(4S)-4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxamide
SMILESC[C@H](CC(N)=O)NC(=O)c1cnc2c(C3=CC[C@@H](C(F)(F)F)CC3)cccc2c1
InChIInChI=1S/C21H22F3N3O2/c1-12(9-18(25)28)27-20(29)15-10-14-3-2-4-17(19(14)26-11-15)13-5-7-16(8-6-13)21(22,23)24/h2-5,10-12,16H,6-9H2,1H3,(H2,25,28)(H,27,29)/t12-,16-/m1/s1
InChIKeyJIBCDPQEWLYSPK-MLGOLLRUSA-N
XLogP3.97
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.42
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-[(2R)-4-amino-4-oxobutan-2-yl]-8-[(4S)-4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxamide with MolForge

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Related Compounds

(3R)-3-[[8-[(4S)-4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carbonyl]amino]butanoic acid
CID 170163441
N-[(2R)-4-aminobutan-2-yl]-8-[(4S)-4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxamide
CID 170164620
N-[(1S)-1-pyridin-2-ylethyl]-8-[(4R)-4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxamide
CID 170288189
methyl 8-[4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxylate
CID 169199976
N-(2-aminoethyl)-8-[4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxamide
CID 169199626
2-[[8-[4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carbonyl]amino]acetic acid
CID 169199864
N-(3-hydroxypropyl)-8-[(4S)-4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxamide
CID 170162645
tert-butyl N-[2-[[8-[4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carbonyl]amino]ethyl]carbamate
CID 169199613
N-[(2R)-1-aminopropan-2-yl]-5-[4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxamide
CID 177249254
N-[(5-methyl-1,3-oxazol-2-yl)methyl]-8-[4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxamide
CID 169199786
N-[(2S)-2-hydroxy-2-(1,3-oxazol-2-yl)ethyl]-8-[(4S)-4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxamide
CID 170163701
N-[(2R)-1-hydroxypropan-2-yl]-8-spiro[2.5]oct-6-en-6-ylquinoline-3-carboxamide
CID 169199905

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-4-amino-4-oxobutan-2-yl]-8-[(4S)-4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxamide?
The IUPAC name of N-[(2R)-4-amino-4-oxobutan-2-yl]-8-[(4S)-4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxamide (CID 170163967) is N-[(2R)-4-amino-4-oxobutan-2-yl]-8-[(4S)-4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxamide.
What is the SMILES notation for N-[(2R)-4-amino-4-oxobutan-2-yl]-8-[(4S)-4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxamide?
The canonical SMILES for N-[(2R)-4-amino-4-oxobutan-2-yl]-8-[(4S)-4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxamide is C[C@H](CC(N)=O)NC(=O)c1cnc2c(C3=CC[C@@H](C(F)(F)F)CC3)cccc2c1.
What is the InChIKey of N-[(2R)-4-amino-4-oxobutan-2-yl]-8-[(4S)-4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxamide?
The InChIKey is JIBCDPQEWLYSPK-MLGOLLRUSA-N. The full InChI is InChI=1S/C21H22F3N3O2/c1-12(9-18(25)28)27-20(29)15-10-14-3-2-4-17(19(14)26-11-15)13-5-7-16(8-6-13)21(22,23)24/h2-5,10-12,16H,6-9H2,1H3,(H2,25,28)(H,27,29)/t12-,16-/m1/s1.
What are the key properties of N-[(2R)-4-amino-4-oxobutan-2-yl]-8-[(4S)-4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxamide?
N-[(2R)-4-amino-4-oxobutan-2-yl]-8-[(4S)-4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxamide has a molecular weight of 405.42 g/mol, XLogP of 3.97, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-4-amino-4-oxobutan-2-yl]-8-[(4S)-4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxamide is sourced from PubChem (CID 170163967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).