2-chloro-4-methoxybenzonitrile;N-cyclohexyl-4-fluoro-6-piperazin-1-ylpyridine-3-carboxamide

C24H29ClFN5O2 — CID 142327358

IUPAC2-chloro-4-methoxybenzonitrile;N-cyclohexyl-4-fluoro-6-piperazin-1-ylpyridine-3-carboxamide
SMILESCOc1ccc(C#N)c(Cl)c1.O=C(NC1CCCCC1)c1cnc(N2CCNCC2)cc1F
InChIInChI=1S/C16H23FN4O.C8H6ClNO/c17-14-10-15(21-8-6-18-7-9-21)19-11-13(14)16(22)20-12-4-2-1-3-5-12;1-11-7-3-2-6(5-10)8(9)4-7/h10-12,18H,1-9H2,(H,20,22);2-4H,1H3
InChIKeyQSTPTMDRDXEQJS-UHFFFAOYSA-N
MW473.98 g/mol
LogP3.91
Rot. Bonds4

About 2-chloro-4-methoxybenzonitrile;N-cyclohexyl-4-fluoro-6-piperazin-1-ylpyridine-3-carboxamide

2-chloro-4-methoxybenzonitrile;N-cyclohexyl-4-fluoro-6-piperazin-1-ylpyridine-3-carboxamide (PubChem CID 142327358) has the molecular formula C24H29ClFN5O2 and a molecular weight of 473.98 g/mol. Its IUPAC name is 2-chloro-4-methoxybenzonitrile;N-cyclohexyl-4-fluoro-6-piperazin-1-ylpyridine-3-carboxamide.

Molecular Properties

Compound Name2-chloro-4-methoxybenzonitrile;N-cyclohexyl-4-fluoro-6-piperazin-1-ylpyridine-3-carboxamide
PubChem CID142327358
Molecular FormulaC24H29ClFN5O2
Molecular Weight473.98 g/mol
Exact Mass473.20
IUPAC Name2-chloro-4-methoxybenzonitrile;N-cyclohexyl-4-fluoro-6-piperazin-1-ylpyridine-3-carboxamide
SMILESCOc1ccc(C#N)c(Cl)c1.O=C(NC1CCCCC1)c1cnc(N2CCNCC2)cc1F
InChIInChI=1S/C16H23FN4O.C8H6ClNO/c17-14-10-15(21-8-6-18-7-9-21)19-11-13(14)16(22)20-12-4-2-1-3-5-12;1-11-7-3-2-6(5-10)8(9)4-7/h10-12,18H,1-9H2,(H,20,22);2-4H,1H3
InChIKeyQSTPTMDRDXEQJS-UHFFFAOYSA-N
XLogP3.91
TPSA90.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.98
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-5-[(3R)-3-methylpiperazin-1-yl]pyrazine-2-carboxamide
CID 155219015
N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-piperazin-1-ylpyrimidine-5-carboxamide
CID 134414205
N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[4-(hydroxymethyl)piperidin-1-yl]pyridine-3-carboxamide
CID 134414273
N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-2-fluoro-4-[4-(hydroxymethyl)piperidin-1-yl]benzamide
CID 169195425
methyl 4-[7-[5-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]carbamoyl]pyrazin-2-yl]-2,7-diazaspiro[3.5]nonan-2-yl]piperidine-1-carboxylate
CID 155219555
N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-(4-piperidin-4-ylpiperidin-1-yl)pyridazine-3-carboxamide
CID 176985742
N-cyclohexyl-6-(4-formylpiperidin-1-yl)pyridazine-3-carboxamide;4-methoxy-2-methylbenzonitrile
CID 176986308
N-cyclopentyl-4-(6-piperazin-1-yl-3-pyridinyl)benzamide
CID 126510199
N-cyclopentyl-5-[(4-methoxyphenyl)sulfonylamino]-2-piperazin-1-ylpyridine-3-carboxamide
CID 53108226
tert-butyl 4-[5-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]carbamoyl]pyrazin-2-yl]piperazine-1-carboxylate
CID 155218743
N-cyclohexyl-5-[(3-methoxyphenyl)sulfonylamino]-2-piperazin-1-ylpyridine-3-carboxamide
CID 53108396
N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-ethyl-5-fluoropyridine-3-carboxamide
CID 135296500

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-methoxybenzonitrile;N-cyclohexyl-4-fluoro-6-piperazin-1-ylpyridine-3-carboxamide?
The IUPAC name of 2-chloro-4-methoxybenzonitrile;N-cyclohexyl-4-fluoro-6-piperazin-1-ylpyridine-3-carboxamide (CID 142327358) is 2-chloro-4-methoxybenzonitrile;N-cyclohexyl-4-fluoro-6-piperazin-1-ylpyridine-3-carboxamide.
What is the SMILES notation for 2-chloro-4-methoxybenzonitrile;N-cyclohexyl-4-fluoro-6-piperazin-1-ylpyridine-3-carboxamide?
The canonical SMILES for 2-chloro-4-methoxybenzonitrile;N-cyclohexyl-4-fluoro-6-piperazin-1-ylpyridine-3-carboxamide is COc1ccc(C#N)c(Cl)c1.O=C(NC1CCCCC1)c1cnc(N2CCNCC2)cc1F.
What is the InChIKey of 2-chloro-4-methoxybenzonitrile;N-cyclohexyl-4-fluoro-6-piperazin-1-ylpyridine-3-carboxamide?
The InChIKey is QSTPTMDRDXEQJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN4O.C8H6ClNO/c17-14-10-15(21-8-6-18-7-9-21)19-11-13(14)16(22)20-12-4-2-1-3-5-12;1-11-7-3-2-6(5-10)8(9)4-7/h10-12,18H,1-9H2,(H,20,22);2-4H,1H3.
What are the key properties of 2-chloro-4-methoxybenzonitrile;N-cyclohexyl-4-fluoro-6-piperazin-1-ylpyridine-3-carboxamide?
2-chloro-4-methoxybenzonitrile;N-cyclohexyl-4-fluoro-6-piperazin-1-ylpyridine-3-carboxamide has a molecular weight of 473.98 g/mol, XLogP of 3.91, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-methoxybenzonitrile;N-cyclohexyl-4-fluoro-6-piperazin-1-ylpyridine-3-carboxamide is sourced from PubChem (CID 142327358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).