(3R)-3-[[8-[(4S)-4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carbonyl]amino]butanoic acid

C21H21F3N2O3 — CID 170163441

IUPAC(3R)-3-[[8-[(4S)-4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carbonyl]amino]butanoic acid
SMILESC[C@H](CC(=O)O)NC(=O)c1cnc2c(C3=CC[C@@H](C(F)(F)F)CC3)cccc2c1
InChIInChI=1S/C21H21F3N2O3/c1-12(9-18(27)28)26-20(29)15-10-14-3-2-4-17(19(14)25-11-15)13-5-7-16(8-6-13)21(22,23)24/h2-5,10-12,16H,6-9H2,1H3,(H,26,29)(H,27,28)/t12-,16-/m1/s1
InChIKeyIDVWLRYARWOLAP-MLGOLLRUSA-N
MW406.40 g/mol
LogP4.57
Rot. Bonds5

About (3R)-3-[[8-[(4S)-4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carbonyl]amino]butanoic acid

(3R)-3-[[8-[(4S)-4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carbonyl]amino]butanoic acid (PubChem CID 170163441) has the molecular formula C21H21F3N2O3 and a molecular weight of 406.40 g/mol. Its IUPAC name is (3R)-3-[[8-[(4S)-4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name(3R)-3-[[8-[(4S)-4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carbonyl]amino]butanoic acid
PubChem CID170163441
Molecular FormulaC21H21F3N2O3
Molecular Weight406.40 g/mol
Exact Mass406.15
IUPAC Name(3R)-3-[[8-[(4S)-4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carbonyl]amino]butanoic acid
SMILESC[C@H](CC(=O)O)NC(=O)c1cnc2c(C3=CC[C@@H](C(F)(F)F)CC3)cccc2c1
InChIInChI=1S/C21H21F3N2O3/c1-12(9-18(27)28)26-20(29)15-10-14-3-2-4-17(19(14)25-11-15)13-5-7-16(8-6-13)21(22,23)24/h2-5,10-12,16H,6-9H2,1H3,(H,26,29)(H,27,28)/t12-,16-/m1/s1
InChIKeyIDVWLRYARWOLAP-MLGOLLRUSA-N
XLogP4.57
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.40
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3R)-3-[[8-[(4S)-4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carbonyl]amino]butanoic acid with MolForge

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Related Compounds

N-[(2R)-4-amino-4-oxobutan-2-yl]-8-[(4S)-4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxamide
CID 170163967
N-[(2R)-4-aminobutan-2-yl]-8-[(4S)-4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxamide
CID 170164620
2-[[8-[4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carbonyl]amino]acetic acid
CID 169199864
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
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 (3R)-3-[[8-[(4S)-4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carbonyl]amino]butanoic acid?
The IUPAC name of (3R)-3-[[8-[(4S)-4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carbonyl]amino]butanoic acid (CID 170163441) is (3R)-3-[[8-[(4S)-4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carbonyl]amino]butanoic acid.
What is the SMILES notation for (3R)-3-[[8-[(4S)-4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carbonyl]amino]butanoic acid?
The canonical SMILES for (3R)-3-[[8-[(4S)-4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carbonyl]amino]butanoic acid is C[C@H](CC(=O)O)NC(=O)c1cnc2c(C3=CC[C@@H](C(F)(F)F)CC3)cccc2c1.
What is the InChIKey of (3R)-3-[[8-[(4S)-4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carbonyl]amino]butanoic acid?
The InChIKey is IDVWLRYARWOLAP-MLGOLLRUSA-N. The full InChI is InChI=1S/C21H21F3N2O3/c1-12(9-18(27)28)26-20(29)15-10-14-3-2-4-17(19(14)25-11-15)13-5-7-16(8-6-13)21(22,23)24/h2-5,10-12,16H,6-9H2,1H3,(H,26,29)(H,27,28)/t12-,16-/m1/s1.
What are the key properties of (3R)-3-[[8-[(4S)-4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carbonyl]amino]butanoic acid?
(3R)-3-[[8-[(4S)-4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carbonyl]amino]butanoic acid has a molecular weight of 406.40 g/mol, XLogP of 4.57, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[8-[(4S)-4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carbonyl]amino]butanoic acid is sourced from PubChem (CID 170163441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).