2-[2-chloro-5-[2-[(4-hydroxy-4-methylcyclohexyl)amino]-1-phenylethyl]phenyl]-3-fluoro-4-(2-methoxyethoxy)benzamide

C31H36ClFN2O4 — CID 172604925

IUPAC2-[2-chloro-5-[2-[(4-hydroxy-4-methylcyclohexyl)amino]-1-phenylethyl]phenyl]-3-fluoro-4-(2-methoxyethoxy)benzamide
SMILESCOCCOc1ccc(C(N)=O)c(-c2cc(C(CNC3CCC(C)(O)CC3)c3ccccc3)ccc2Cl)c1F
InChIInChI=1S/C31H36ClFN2O4/c1-31(37)14-12-22(13-15-31)35-19-25(20-6-4-3-5-7-20)21-8-10-26(32)24(18-21)28-23(30(34)36)9-11-27(29(28)33)39-17-16-38-2/h3-11,18,22,25,35,37H,12-17,19H2,1-2H3,(H2,34,36)
InChIKeyNUHCOOHFNVRBOD-UHFFFAOYSA-N
MW555.09 g/mol
LogP5.69
Rot. Bonds11

About 2-[2-chloro-5-[2-[(4-hydroxy-4-methylcyclohexyl)amino]-1-phenylethyl]phenyl]-3-fluoro-4-(2-methoxyethoxy)benzamide

2-[2-chloro-5-[2-[(4-hydroxy-4-methylcyclohexyl)amino]-1-phenylethyl]phenyl]-3-fluoro-4-(2-methoxyethoxy)benzamide (PubChem CID 172604925) has the molecular formula C31H36ClFN2O4 and a molecular weight of 555.09 g/mol. Its IUPAC name is 2-[2-chloro-5-[2-[(4-hydroxy-4-methylcyclohexyl)amino]-1-phenylethyl]phenyl]-3-fluoro-4-(2-methoxyethoxy)benzamide.

Molecular Properties

Compound Name2-[2-chloro-5-[2-[(4-hydroxy-4-methylcyclohexyl)amino]-1-phenylethyl]phenyl]-3-fluoro-4-(2-methoxyethoxy)benzamide
PubChem CID172604925
Molecular FormulaC31H36ClFN2O4
Molecular Weight555.09 g/mol
Exact Mass554.23
IUPAC Name2-[2-chloro-5-[2-[(4-hydroxy-4-methylcyclohexyl)amino]-1-phenylethyl]phenyl]-3-fluoro-4-(2-methoxyethoxy)benzamide
SMILESCOCCOc1ccc(C(N)=O)c(-c2cc(C(CNC3CCC(C)(O)CC3)c3ccccc3)ccc2Cl)c1F
InChIInChI=1S/C31H36ClFN2O4/c1-31(37)14-12-22(13-15-31)35-19-25(20-6-4-3-5-7-20)21-8-10-26(32)24(18-21)28-23(30(34)36)9-11-27(29(28)33)39-17-16-38-2/h3-11,18,22,25,35,37H,12-17,19H2,1-2H3,(H2,34,36)
InChIKeyNUHCOOHFNVRBOD-UHFFFAOYSA-N
XLogP5.69
TPSA93.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.09
LogP ≤ 55.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[5-[2-[(4-aminocyclohexyl)amino]-1-phenylethyl]-2-chlorophenyl]-4-[2-[2-(dimethylamino)-2-oxoethoxy]ethoxy]-3-fluorobenzamide
CID 172604736
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-[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
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
tert-butyl N-[2-[3-[3-[2-(azetidin-3-yloxy)ethoxy]-6-carbamoyl-2-fluorophenyl]-4-chlorophenyl]-2-phenylethyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate
CID 172604103
2-[2,4-dichloro-5-[2-[(4-methylcyclohexyl)amino]-1-phenylethyl]phenyl]-3-fluoro-4-(2-methoxyethoxy)benzonitrile
CID 172605043
2-[2-chloro-5-[2-[[4-[4-[[4-[1-[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylphenoxy]acetyl]piperidin-4-yl]piperidin-1-yl]methyl]piperidine-1-carbonyl]cyclohexyl]amino]-1-phenylethyl]phenyl]-4-ethoxy-3-fluorobenzamide
CID 172604966
2-[2-chloro-5-[1-cyclohexa-1,5-dien-3-yn-1-yl-2-[(2-hydroxy-2-methylpropyl)amino]ethyl]phenyl]-3-fluoro-4-(2-methoxyethoxy)benzoic acid
CID 172605040
2-[2-chloro-5-(2-oxo-1-phenylethyl)phenyl]-3-fluoro-4-(2-methoxyethoxy)benzonitrile;ethane
CID 172604754
2-[5-chloro-2-[[(4-hydroxycyclohexyl)amino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide
CID 156856079
2-[(2S,3S)-5-chloro-6-fluoro-2-[[(4-hydroxy-4-methylcyclohexyl)amino]methyl]-3-methyl-2-pyridin-3-yl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide
CID 156855462
2-[2-chloro-3-fluoro-5-methyl-6-(2-phenylbutyl)phenyl]-3-fluoro-4-propoxybenzamide;N,4-dimethylcyclohexan-1-amine;ethane
CID 167497059

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-5-[2-[(4-hydroxy-4-methylcyclohexyl)amino]-1-phenylethyl]phenyl]-3-fluoro-4-(2-methoxyethoxy)benzamide?
The IUPAC name of 2-[2-chloro-5-[2-[(4-hydroxy-4-methylcyclohexyl)amino]-1-phenylethyl]phenyl]-3-fluoro-4-(2-methoxyethoxy)benzamide (CID 172604925) is 2-[2-chloro-5-[2-[(4-hydroxy-4-methylcyclohexyl)amino]-1-phenylethyl]phenyl]-3-fluoro-4-(2-methoxyethoxy)benzamide.
What is the SMILES notation for 2-[2-chloro-5-[2-[(4-hydroxy-4-methylcyclohexyl)amino]-1-phenylethyl]phenyl]-3-fluoro-4-(2-methoxyethoxy)benzamide?
The canonical SMILES for 2-[2-chloro-5-[2-[(4-hydroxy-4-methylcyclohexyl)amino]-1-phenylethyl]phenyl]-3-fluoro-4-(2-methoxyethoxy)benzamide is COCCOc1ccc(C(N)=O)c(-c2cc(C(CNC3CCC(C)(O)CC3)c3ccccc3)ccc2Cl)c1F.
What is the InChIKey of 2-[2-chloro-5-[2-[(4-hydroxy-4-methylcyclohexyl)amino]-1-phenylethyl]phenyl]-3-fluoro-4-(2-methoxyethoxy)benzamide?
The InChIKey is NUHCOOHFNVRBOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36ClFN2O4/c1-31(37)14-12-22(13-15-31)35-19-25(20-6-4-3-5-7-20)21-8-10-26(32)24(18-21)28-23(30(34)36)9-11-27(29(28)33)39-17-16-38-2/h3-11,18,22,25,35,37H,12-17,19H2,1-2H3,(H2,34,36).
What are the key properties of 2-[2-chloro-5-[2-[(4-hydroxy-4-methylcyclohexyl)amino]-1-phenylethyl]phenyl]-3-fluoro-4-(2-methoxyethoxy)benzamide?
2-[2-chloro-5-[2-[(4-hydroxy-4-methylcyclohexyl)amino]-1-phenylethyl]phenyl]-3-fluoro-4-(2-methoxyethoxy)benzamide has a molecular weight of 555.09 g/mol, XLogP of 5.69, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-5-[2-[(4-hydroxy-4-methylcyclohexyl)amino]-1-phenylethyl]phenyl]-3-fluoro-4-(2-methoxyethoxy)benzamide is sourced from PubChem (CID 172604925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).