2-[2,4-dichloro-5-[2-[(4-methylcyclohexyl)amino]-1-phenylethyl]phenyl]-3-fluoro-4-(2-methoxyethoxy)benzonitrile

C31H33Cl2FN2O2 — CID 172605043

IUPAC2-[2,4-dichloro-5-[2-[(4-methylcyclohexyl)amino]-1-phenylethyl]phenyl]-3-fluoro-4-(2-methoxyethoxy)benzonitrile
SMILESCOCCOc1ccc(C#N)c(-c2cc(C(CNC3CCC(C)CC3)c3ccccc3)c(Cl)cc2Cl)c1F
InChIInChI=1S/C31H33Cl2FN2O2/c1-20-8-11-23(12-9-20)36-19-26(21-6-4-3-5-7-21)24-16-25(28(33)17-27(24)32)30-22(18-35)10-13-29(31(30)34)38-15-14-37-2/h3-7,10,13,16-17,20,23,26,36H,8-9,11-12,14-15,19H2,1-2H3
InChIKeyLBFNLRQAVGPYJF-UHFFFAOYSA-N
MW555.52 g/mol
LogP8.00
Rot. Bonds10

About 2-[2,4-dichloro-5-[2-[(4-methylcyclohexyl)amino]-1-phenylethyl]phenyl]-3-fluoro-4-(2-methoxyethoxy)benzonitrile

2-[2,4-dichloro-5-[2-[(4-methylcyclohexyl)amino]-1-phenylethyl]phenyl]-3-fluoro-4-(2-methoxyethoxy)benzonitrile (PubChem CID 172605043) has the molecular formula C31H33Cl2FN2O2 and a molecular weight of 555.52 g/mol. Its IUPAC name is 2-[2,4-dichloro-5-[2-[(4-methylcyclohexyl)amino]-1-phenylethyl]phenyl]-3-fluoro-4-(2-methoxyethoxy)benzonitrile.

Molecular Properties

Compound Name2-[2,4-dichloro-5-[2-[(4-methylcyclohexyl)amino]-1-phenylethyl]phenyl]-3-fluoro-4-(2-methoxyethoxy)benzonitrile
PubChem CID172605043
Molecular FormulaC31H33Cl2FN2O2
Molecular Weight555.52 g/mol
Exact Mass554.19
IUPAC Name2-[2,4-dichloro-5-[2-[(4-methylcyclohexyl)amino]-1-phenylethyl]phenyl]-3-fluoro-4-(2-methoxyethoxy)benzonitrile
SMILESCOCCOc1ccc(C#N)c(-c2cc(C(CNC3CCC(C)CC3)c3ccccc3)c(Cl)cc2Cl)c1F
InChIInChI=1S/C31H33Cl2FN2O2/c1-20-8-11-23(12-9-20)36-19-26(21-6-4-3-5-7-21)24-16-25(28(33)17-27(24)32)30-22(18-35)10-13-29(31(30)34)38-15-14-37-2/h3-7,10,13,16-17,20,23,26,36H,8-9,11-12,14-15,19H2,1-2H3
InChIKeyLBFNLRQAVGPYJF-UHFFFAOYSA-N
XLogP8.00
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.52
LogP ≤ 58.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-chloro-5-(2-oxo-1-phenylethyl)phenyl]-3-fluoro-4-(2-methoxyethoxy)benzonitrile;ethane
CID 172604754
2-[2-chloro-5-[2-[(4-hydroxy-4-methylcyclohexyl)amino]-1-phenylethyl]phenyl]-3-fluoro-4-(2-methoxyethoxy)benzamide
CID 172604925
2-[5-[2-[(4-aminocyclohexyl)amino]-1-phenylethyl]-2-chlorophenyl]-N-[2-[2-(dimethylamino)-2-oxoethoxy]ethyl]-3-fluoro-4-(2-methoxyethoxy)benzamide
CID 172605131
2-[5-[2-[(4-aminocyclohexyl)amino]-1-phenylethyl]-2-chlorophenyl]-4-[2-[2-(dimethylamino)-2-oxoethoxy]ethoxy]-3-fluorobenzamide
CID 172604736
2,3-difluoro-4-(2-methoxyethoxy)benzonitrile
CID 167407689
2-[2-chloro-5-[2-[[4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazin-1-yl]methyl]piperidine-1-carbonyl]cyclohexyl]amino]-1-phenylethyl]phenyl]-3-fluoro-4-(2-methoxyethoxy)benzamide
CID 172605202
2-[2-chloro-5-[2-[[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]carbamoyl]cyclohexyl]amino]-1-phenylethyl]phenyl]-3-fluoro-4-(2-methoxyethoxy)benzamide
CID 172604817
4-chloro-2-[3-(cyclopropylamino)-1-phenylpropoxy]-5-fluorobenzonitrile
CID 22489117
2-[5-(2-amino-1-phenylethyl)-2-chlorophenyl]-3,4-difluorobenzonitrile
CID 172604169
2-bromo-3-fluoro-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzonitrile
CID 107534437
2-(5-chloro-6-fluoro-2-phenyl-2,3-dihydro-1H-inden-4-yl)-3-fluoro-4-propoxybenzonitrile;ethane;methanamine
CID 176938832
methyl 3-cyano-4-(2-methoxyethoxy)benzoate
CID 163228135

Frequently Asked Questions

What is the IUPAC name of 2-[2,4-dichloro-5-[2-[(4-methylcyclohexyl)amino]-1-phenylethyl]phenyl]-3-fluoro-4-(2-methoxyethoxy)benzonitrile?
The IUPAC name of 2-[2,4-dichloro-5-[2-[(4-methylcyclohexyl)amino]-1-phenylethyl]phenyl]-3-fluoro-4-(2-methoxyethoxy)benzonitrile (CID 172605043) is 2-[2,4-dichloro-5-[2-[(4-methylcyclohexyl)amino]-1-phenylethyl]phenyl]-3-fluoro-4-(2-methoxyethoxy)benzonitrile.
What is the SMILES notation for 2-[2,4-dichloro-5-[2-[(4-methylcyclohexyl)amino]-1-phenylethyl]phenyl]-3-fluoro-4-(2-methoxyethoxy)benzonitrile?
The canonical SMILES for 2-[2,4-dichloro-5-[2-[(4-methylcyclohexyl)amino]-1-phenylethyl]phenyl]-3-fluoro-4-(2-methoxyethoxy)benzonitrile is COCCOc1ccc(C#N)c(-c2cc(C(CNC3CCC(C)CC3)c3ccccc3)c(Cl)cc2Cl)c1F.
What is the InChIKey of 2-[2,4-dichloro-5-[2-[(4-methylcyclohexyl)amino]-1-phenylethyl]phenyl]-3-fluoro-4-(2-methoxyethoxy)benzonitrile?
The InChIKey is LBFNLRQAVGPYJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33Cl2FN2O2/c1-20-8-11-23(12-9-20)36-19-26(21-6-4-3-5-7-21)24-16-25(28(33)17-27(24)32)30-22(18-35)10-13-29(31(30)34)38-15-14-37-2/h3-7,10,13,16-17,20,23,26,36H,8-9,11-12,14-15,19H2,1-2H3.
What are the key properties of 2-[2,4-dichloro-5-[2-[(4-methylcyclohexyl)amino]-1-phenylethyl]phenyl]-3-fluoro-4-(2-methoxyethoxy)benzonitrile?
2-[2,4-dichloro-5-[2-[(4-methylcyclohexyl)amino]-1-phenylethyl]phenyl]-3-fluoro-4-(2-methoxyethoxy)benzonitrile has a molecular weight of 555.52 g/mol, XLogP of 8.00, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,4-dichloro-5-[2-[(4-methylcyclohexyl)amino]-1-phenylethyl]phenyl]-3-fluoro-4-(2-methoxyethoxy)benzonitrile is sourced from PubChem (CID 172605043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).