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

C20H21F3N2O2 — CID 170162645

IUPACN-(3-hydroxypropyl)-8-[(4S)-4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxamide
SMILESO=C(NCCCO)c1cnc2c(C3=CC[C@@H](C(F)(F)F)CC3)cccc2c1
InChIInChI=1S/C20H21F3N2O2/c21-20(22,23)16-7-5-13(6-8-16)17-4-1-3-14-11-15(12-25-18(14)17)19(27)24-9-2-10-26/h1,3-5,11-12,16,26H,2,6-10H2,(H,24,27)/t16-/m1/s1
InChIKeyUGTYSLVJVOHLHG-MRXNPFEDSA-N
MW378.39 g/mol
LogP4.09
Rot. Bonds5

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

N-(3-hydroxypropyl)-8-[(4S)-4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxamide (PubChem CID 170162645) has the molecular formula C20H21F3N2O2 and a molecular weight of 378.39 g/mol. Its IUPAC name is N-(3-hydroxypropyl)-8-[(4S)-4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxamide.

Molecular Properties

Compound NameN-(3-hydroxypropyl)-8-[(4S)-4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxamide
PubChem CID170162645
Molecular FormulaC20H21F3N2O2
Molecular Weight378.39 g/mol
Exact Mass378.16
IUPAC NameN-(3-hydroxypropyl)-8-[(4S)-4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxamide
SMILESO=C(NCCCO)c1cnc2c(C3=CC[C@@H](C(F)(F)F)CC3)cccc2c1
InChIInChI=1S/C20H21F3N2O2/c21-20(22,23)16-7-5-13(6-8-16)17-4-1-3-14-11-15(12-25-18(14)17)19(27)24-9-2-10-26/h1,3-5,11-12,16,26H,2,6-10H2,(H,24,27)/t16-/m1/s1
InChIKeyUGTYSLVJVOHLHG-MRXNPFEDSA-N
XLogP4.09
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.39
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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
tert-butyl N-[2-[[8-[4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carbonyl]amino]ethyl]carbamate
CID 169199613
N-[(5-methyl-1,3-oxazol-2-yl)methyl]-8-[4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxamide
CID 169199786
methyl 8-[4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxylate
CID 169199976
(3R)-3-[[8-[(4S)-4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carbonyl]amino]butanoic acid
CID 170163441
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)-4-aminobutan-2-yl]-8-[(4S)-4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxamide
CID 170164620
N-[(2R)-4-amino-4-oxobutan-2-yl]-8-[(4S)-4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxamide
CID 170163967
N-[(1S)-1-pyridin-2-ylethyl]-8-[(4R)-4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxamide
CID 170288189
N-[(2R)-1-aminopropan-2-yl]-5-[4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxamide
CID 177249254
6-methoxy-N-[2-[(Z)-prop-1-enoxy]prop-2-enyl]-8-[4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxamide
CID 169199917

Frequently Asked Questions

What is the IUPAC name of N-(3-hydroxypropyl)-8-[(4S)-4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxamide?
The IUPAC name of N-(3-hydroxypropyl)-8-[(4S)-4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxamide (CID 170162645) is N-(3-hydroxypropyl)-8-[(4S)-4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxamide.
What is the SMILES notation for N-(3-hydroxypropyl)-8-[(4S)-4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxamide?
The canonical SMILES for N-(3-hydroxypropyl)-8-[(4S)-4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxamide is O=C(NCCCO)c1cnc2c(C3=CC[C@@H](C(F)(F)F)CC3)cccc2c1.
What is the InChIKey of N-(3-hydroxypropyl)-8-[(4S)-4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxamide?
The InChIKey is UGTYSLVJVOHLHG-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H21F3N2O2/c21-20(22,23)16-7-5-13(6-8-16)17-4-1-3-14-11-15(12-25-18(14)17)19(27)24-9-2-10-26/h1,3-5,11-12,16,26H,2,6-10H2,(H,24,27)/t16-/m1/s1.
What are the key properties of N-(3-hydroxypropyl)-8-[(4S)-4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxamide?
N-(3-hydroxypropyl)-8-[(4S)-4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxamide has a molecular weight of 378.39 g/mol, XLogP of 4.09, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-hydroxypropyl)-8-[(4S)-4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxamide is sourced from PubChem (CID 170162645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).