N-(cyclohexylmethyl)-2-[4-[2-(2-fluoroethylamino)ethyl]piperidin-1-yl]quinoline-4-carboxamide

C26H37FN4O — CID 89126049

IUPACN-(cyclohexylmethyl)-2-[4-[2-(2-fluoroethylamino)ethyl]piperidin-1-yl]quinoline-4-carboxamide
SMILESO=C(NCC1CCCCC1)c1cc(N2CCC(CCNCCF)CC2)nc2ccccc12
InChIInChI=1S/C26H37FN4O/c27-13-15-28-14-10-20-11-16-31(17-12-20)25-18-23(22-8-4-5-9-24(22)30-25)26(32)29-19-21-6-2-1-3-7-21/h4-5,8-9,18,20-21,28H,1-3,6-7,10-17,19H2,(H,29,32)
InChIKeyMQUDWYQRRMOCCQ-UHFFFAOYSA-N
MW440.61 g/mol
LogP4.71
Rot. Bonds9

About N-(cyclohexylmethyl)-2-[4-[2-(2-fluoroethylamino)ethyl]piperidin-1-yl]quinoline-4-carboxamide

N-(cyclohexylmethyl)-2-[4-[2-(2-fluoroethylamino)ethyl]piperidin-1-yl]quinoline-4-carboxamide (PubChem CID 89126049) has the molecular formula C26H37FN4O and a molecular weight of 440.61 g/mol. Its IUPAC name is N-(cyclohexylmethyl)-2-[4-[2-(2-fluoroethylamino)ethyl]piperidin-1-yl]quinoline-4-carboxamide.

Molecular Properties

Compound NameN-(cyclohexylmethyl)-2-[4-[2-(2-fluoroethylamino)ethyl]piperidin-1-yl]quinoline-4-carboxamide
PubChem CID89126049
Molecular FormulaC26H37FN4O
Molecular Weight440.61 g/mol
Exact Mass440.30
IUPAC NameN-(cyclohexylmethyl)-2-[4-[2-(2-fluoroethylamino)ethyl]piperidin-1-yl]quinoline-4-carboxamide
SMILESO=C(NCC1CCCCC1)c1cc(N2CCC(CCNCCF)CC2)nc2ccccc12
InChIInChI=1S/C26H37FN4O/c27-13-15-28-14-10-20-11-16-31(17-12-20)25-18-23(22-8-4-5-9-24(22)30-25)26(32)29-19-21-6-2-1-3-7-21/h4-5,8-9,18,20-21,28H,1-3,6-7,10-17,19H2,(H,29,32)
InChIKeyMQUDWYQRRMOCCQ-UHFFFAOYSA-N
XLogP4.71
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.61
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[[4-[[[2-[4-(2-hydroxyethyl)piperidin-1-yl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamate
CID 56679719
[4-[[[2-[4-(2-oxoethyl)piperidin-1-yl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methylcarbamic acid
CID 87609015
tert-butyl N-[[4-[[[2-[4-[2-(3-hydroxyazetidin-1-yl)ethyl]piperidin-1-yl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamate
CID 56669554
tert-butyl N-[[4-[[[2-[4-(2-hydroxy-3-pyrrolidin-1-ylpropyl)piperidin-1-yl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamate
CID 86637050
tert-butyl N-[[4-[2-[[2-[4-[3-(dimethylamino)-2-hydroxypropyl]piperidin-1-yl]quinoline-4-carbonyl]amino]ethyl]cyclohexyl]methyl]carbamate
CID 143826002
[4-[[[2-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl N-(2,2-dimethylpropyl)carbamate
CID 90732148
[4-[[[2-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl N-(oxan-4-yl)carbamate
CID 91143194
2-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(3-propoxypropyl)quinoline-4-carboxamide
CID 46090934
N-propyl-2-(4-pyridin-2-ylpiperazin-1-yl)quinoline-4-carboxamide
CID 117089242
N-benzyl-2-(4-morpholin-4-ylpiperidin-1-yl)quinoline-4-carboxamide
CID 117089548
4-[[2-(4-hydroxypiperidin-1-yl)quinoline-4-carbonyl]amino]-3,5-dimethylbenzoic acid
CID 86707366
N-(3-methylsulfanylpropyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]quinoline-4-carboxamide
CID 46090884

Frequently Asked Questions

What is the IUPAC name of N-(cyclohexylmethyl)-2-[4-[2-(2-fluoroethylamino)ethyl]piperidin-1-yl]quinoline-4-carboxamide?
The IUPAC name of N-(cyclohexylmethyl)-2-[4-[2-(2-fluoroethylamino)ethyl]piperidin-1-yl]quinoline-4-carboxamide (CID 89126049) is N-(cyclohexylmethyl)-2-[4-[2-(2-fluoroethylamino)ethyl]piperidin-1-yl]quinoline-4-carboxamide.
What is the SMILES notation for N-(cyclohexylmethyl)-2-[4-[2-(2-fluoroethylamino)ethyl]piperidin-1-yl]quinoline-4-carboxamide?
The canonical SMILES for N-(cyclohexylmethyl)-2-[4-[2-(2-fluoroethylamino)ethyl]piperidin-1-yl]quinoline-4-carboxamide is O=C(NCC1CCCCC1)c1cc(N2CCC(CCNCCF)CC2)nc2ccccc12.
What is the InChIKey of N-(cyclohexylmethyl)-2-[4-[2-(2-fluoroethylamino)ethyl]piperidin-1-yl]quinoline-4-carboxamide?
The InChIKey is MQUDWYQRRMOCCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37FN4O/c27-13-15-28-14-10-20-11-16-31(17-12-20)25-18-23(22-8-4-5-9-24(22)30-25)26(32)29-19-21-6-2-1-3-7-21/h4-5,8-9,18,20-21,28H,1-3,6-7,10-17,19H2,(H,29,32).
What are the key properties of N-(cyclohexylmethyl)-2-[4-[2-(2-fluoroethylamino)ethyl]piperidin-1-yl]quinoline-4-carboxamide?
N-(cyclohexylmethyl)-2-[4-[2-(2-fluoroethylamino)ethyl]piperidin-1-yl]quinoline-4-carboxamide has a molecular weight of 440.61 g/mol, XLogP of 4.71, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclohexylmethyl)-2-[4-[2-(2-fluoroethylamino)ethyl]piperidin-1-yl]quinoline-4-carboxamide is sourced from PubChem (CID 89126049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).