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

C21H24F3N3O — CID 170164620

IUPACN-[(2R)-4-aminobutan-2-yl]-8-[(4S)-4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxamide
SMILESC[C@H](CCN)NC(=O)c1cnc2c(C3=CC[C@@H](C(F)(F)F)CC3)cccc2c1
InChIInChI=1S/C21H24F3N3O/c1-13(9-10-25)27-20(28)16-11-15-3-2-4-18(19(15)26-12-16)14-5-7-17(8-6-14)21(22,23)24/h2-5,11-13,17H,6-10,25H2,1H3,(H,27,28)/t13-,17-/m1/s1
InChIKeyBDJWIPXMCGSTDQ-CXAGYDPISA-N
MW391.44 g/mol
LogP4.45
Rot. Bonds5

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

N-[(2R)-4-aminobutan-2-yl]-8-[(4S)-4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxamide (PubChem CID 170164620) has the molecular formula C21H24F3N3O and a molecular weight of 391.44 g/mol. Its IUPAC name is N-[(2R)-4-aminobutan-2-yl]-8-[(4S)-4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxamide.

Molecular Properties

Compound NameN-[(2R)-4-aminobutan-2-yl]-8-[(4S)-4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxamide
PubChem CID170164620
Molecular FormulaC21H24F3N3O
Molecular Weight391.44 g/mol
Exact Mass391.19
IUPAC NameN-[(2R)-4-aminobutan-2-yl]-8-[(4S)-4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxamide
SMILESC[C@H](CCN)NC(=O)c1cnc2c(C3=CC[C@@H](C(F)(F)F)CC3)cccc2c1
InChIInChI=1S/C21H24F3N3O/c1-13(9-10-25)27-20(28)16-11-15-3-2-4-18(19(15)26-12-16)14-5-7-17(8-6-14)21(22,23)24/h2-5,11-13,17H,6-10,25H2,1H3,(H,27,28)/t13-,17-/m1/s1
InChIKeyBDJWIPXMCGSTDQ-CXAGYDPISA-N
XLogP4.45
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.44
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-4-aminobutan-2-yl]-8-[(4S)-4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxamide?
The IUPAC name of N-[(2R)-4-aminobutan-2-yl]-8-[(4S)-4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxamide (CID 170164620) is N-[(2R)-4-aminobutan-2-yl]-8-[(4S)-4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxamide.
What is the SMILES notation for N-[(2R)-4-aminobutan-2-yl]-8-[(4S)-4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxamide?
The canonical SMILES for N-[(2R)-4-aminobutan-2-yl]-8-[(4S)-4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxamide is C[C@H](CCN)NC(=O)c1cnc2c(C3=CC[C@@H](C(F)(F)F)CC3)cccc2c1.
What is the InChIKey of N-[(2R)-4-aminobutan-2-yl]-8-[(4S)-4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxamide?
The InChIKey is BDJWIPXMCGSTDQ-CXAGYDPISA-N. The full InChI is InChI=1S/C21H24F3N3O/c1-13(9-10-25)27-20(28)16-11-15-3-2-4-18(19(15)26-12-16)14-5-7-17(8-6-14)21(22,23)24/h2-5,11-13,17H,6-10,25H2,1H3,(H,27,28)/t13-,17-/m1/s1.
What are the key properties of N-[(2R)-4-aminobutan-2-yl]-8-[(4S)-4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxamide?
N-[(2R)-4-aminobutan-2-yl]-8-[(4S)-4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxamide has a molecular weight of 391.44 g/mol, XLogP of 4.45, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-4-aminobutan-2-yl]-8-[(4S)-4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxamide is sourced from PubChem (CID 170164620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).