4-(3-cyano-6-ethoxyquinolin-1-ium-2-yl)-N-(2-fluorophenyl)piperazine-1-carboxamide

C23H23FN5O2+ — CID 7390693

IUPAC4-(3-cyano-6-ethoxyquinolin-1-ium-2-yl)-N-(2-fluorophenyl)piperazine-1-carboxamide
SMILESCCOc1ccc2[nH+]c(N3CCN(C(=O)Nc4ccccc4F)CC3)c(C#N)cc2c1
InChIInChI=1S/C23H22FN5O2/c1-2-31-18-7-8-20-16(14-18)13-17(15-25)22(26-20)28-9-11-29(12-10-28)23(30)27-21-6-4-3-5-19(21)24/h3-8,13-14H,2,9-12H2,1H3,(H,27,30)/p+1
InChIKeyCKVYUZPADUNRRJ-UHFFFAOYSA-O
MW420.47 g/mol
LogP3.42
Rot. Bonds4

About 4-(3-cyano-6-ethoxyquinolin-1-ium-2-yl)-N-(2-fluorophenyl)piperazine-1-carboxamide

4-(3-cyano-6-ethoxyquinolin-1-ium-2-yl)-N-(2-fluorophenyl)piperazine-1-carboxamide (PubChem CID 7390693) has the molecular formula C23H23FN5O2+ and a molecular weight of 420.47 g/mol. Its IUPAC name is 4-(3-cyano-6-ethoxyquinolin-1-ium-2-yl)-N-(2-fluorophenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(3-cyano-6-ethoxyquinolin-1-ium-2-yl)-N-(2-fluorophenyl)piperazine-1-carboxamide
PubChem CID7390693
Molecular FormulaC23H23FN5O2+
Molecular Weight420.47 g/mol
Exact Mass420.18
IUPAC Name4-(3-cyano-6-ethoxyquinolin-1-ium-2-yl)-N-(2-fluorophenyl)piperazine-1-carboxamide
SMILESCCOc1ccc2[nH+]c(N3CCN(C(=O)Nc4ccccc4F)CC3)c(C#N)cc2c1
InChIInChI=1S/C23H22FN5O2/c1-2-31-18-7-8-20-16(14-18)13-17(15-25)22(26-20)28-9-11-29(12-10-28)23(30)27-21-6-4-3-5-19(21)24/h3-8,13-14H,2,9-12H2,1H3,(H,27,30)/p+1
InChIKeyCKVYUZPADUNRRJ-UHFFFAOYSA-O
XLogP3.42
TPSA82.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-cyanophenyl)-4-(4-ethoxyphenyl)piperazine-1-carboxamide
CID 113113758
N-[2-[(3-cyano-6-ethoxyquinolin-1-ium-2-yl)amino]ethyl]morpholine-4-carboxamide
CID 7391212
ethyl 4-[4-[(2-fluorophenyl)carbamoyl]piperazin-1-yl]benzoate
CID 113112754
2-[4-(2,4-difluorobenzoyl)-1,4-diazepan-1-yl]-6-ethylquinolin-1-ium-3-carbonitrile
CID 7434790
4-(2-cyanophenyl)-N-(2,4-difluorophenyl)piperazine-1-carboxamide
CID 3758236
N-(2-fluorophenyl)-4-[(4-methoxyphenyl)methyl]piperazine-1-carboxamide
CID 17184554
6-ethoxy-2-[4-(4-fluorobenzoyl)piperazin-1-yl]quinoline-3-carbonitrile
CID 1454377
4-(3,4-difluorophenyl)-N-(2-fluorophenyl)piperazine-1-carboxamide
CID 113112770
4-(2,6-dimethylphenyl)-N-(2-fluorophenyl)piperazine-1-carboxamide
CID 113111831
N-(2-fluorophenyl)-4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1-carboxamide
CID 86907151
2-[4-(4-chlorobenzoyl)piperazin-1-yl]-7-methoxyquinolin-1-ium-3-carbonitrile
CID 7390675
N-(2-fluorophenyl)-4-[(2R)-1-methoxypropan-2-yl]piperazine-1-carboxamide
CID 95151911

Frequently Asked Questions

What is the IUPAC name of 4-(3-cyano-6-ethoxyquinolin-1-ium-2-yl)-N-(2-fluorophenyl)piperazine-1-carboxamide?
The IUPAC name of 4-(3-cyano-6-ethoxyquinolin-1-ium-2-yl)-N-(2-fluorophenyl)piperazine-1-carboxamide (CID 7390693) is 4-(3-cyano-6-ethoxyquinolin-1-ium-2-yl)-N-(2-fluorophenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-(3-cyano-6-ethoxyquinolin-1-ium-2-yl)-N-(2-fluorophenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-(3-cyano-6-ethoxyquinolin-1-ium-2-yl)-N-(2-fluorophenyl)piperazine-1-carboxamide is CCOc1ccc2[nH+]c(N3CCN(C(=O)Nc4ccccc4F)CC3)c(C#N)cc2c1.
What is the InChIKey of 4-(3-cyano-6-ethoxyquinolin-1-ium-2-yl)-N-(2-fluorophenyl)piperazine-1-carboxamide?
The InChIKey is CKVYUZPADUNRRJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H22FN5O2/c1-2-31-18-7-8-20-16(14-18)13-17(15-25)22(26-20)28-9-11-29(12-10-28)23(30)27-21-6-4-3-5-19(21)24/h3-8,13-14H,2,9-12H2,1H3,(H,27,30)/p+1.
What are the key properties of 4-(3-cyano-6-ethoxyquinolin-1-ium-2-yl)-N-(2-fluorophenyl)piperazine-1-carboxamide?
4-(3-cyano-6-ethoxyquinolin-1-ium-2-yl)-N-(2-fluorophenyl)piperazine-1-carboxamide has a molecular weight of 420.47 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-cyano-6-ethoxyquinolin-1-ium-2-yl)-N-(2-fluorophenyl)piperazine-1-carboxamide is sourced from PubChem (CID 7390693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).