2-chloro-N-[4-[(3,4-dimethoxyanilino)methyl]cyclohexyl]-3,4,6-trifluoro-5-methylbenzamide

C23H26ClF3N2O3 — CID 87301534

IUPAC2-chloro-N-[4-[(3,4-dimethoxyanilino)methyl]cyclohexyl]-3,4,6-trifluoro-5-methylbenzamide
SMILESCOc1ccc(NCC2CCC(NC(=O)c3c(F)c(C)c(F)c(F)c3Cl)CC2)cc1OC
InChIInChI=1S/C23H26ClF3N2O3/c1-12-20(25)18(19(24)22(27)21(12)26)23(30)29-14-6-4-13(5-7-14)11-28-15-8-9-16(31-2)17(10-15)32-3/h8-10,13-14,28H,4-7,11H2,1-3H3,(H,29,30)
InChIKeySWHHWLFPAPFLLJ-UHFFFAOYSA-N
MW470.92 g/mol
LogP5.48
Rot. Bonds7

About 2-chloro-N-[4-[(3,4-dimethoxyanilino)methyl]cyclohexyl]-3,4,6-trifluoro-5-methylbenzamide

2-chloro-N-[4-[(3,4-dimethoxyanilino)methyl]cyclohexyl]-3,4,6-trifluoro-5-methylbenzamide (PubChem CID 87301534) has the molecular formula C23H26ClF3N2O3 and a molecular weight of 470.92 g/mol. Its IUPAC name is 2-chloro-N-[4-[(3,4-dimethoxyanilino)methyl]cyclohexyl]-3,4,6-trifluoro-5-methylbenzamide.

Molecular Properties

Compound Name2-chloro-N-[4-[(3,4-dimethoxyanilino)methyl]cyclohexyl]-3,4,6-trifluoro-5-methylbenzamide
PubChem CID87301534
Molecular FormulaC23H26ClF3N2O3
Molecular Weight470.92 g/mol
Exact Mass470.16
IUPAC Name2-chloro-N-[4-[(3,4-dimethoxyanilino)methyl]cyclohexyl]-3,4,6-trifluoro-5-methylbenzamide
SMILESCOc1ccc(NCC2CCC(NC(=O)c3c(F)c(C)c(F)c(F)c3Cl)CC2)cc1OC
InChIInChI=1S/C23H26ClF3N2O3/c1-12-20(25)18(19(24)22(27)21(12)26)23(30)29-14-6-4-13(5-7-14)11-28-15-8-9-16(31-2)17(10-15)32-3/h8-10,13-14,28H,4-7,11H2,1-3H3,(H,29,30)
InChIKeySWHHWLFPAPFLLJ-UHFFFAOYSA-N
XLogP5.48
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.92
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-[4-[[(2,4-dimethyl-3-pyridinyl)amino]methyl]cyclohexyl]-3,4,6-trifluoro-5-methylbenzamide
CID 87301652
2-chloro-3,4,6-trifluoro-5-methyl-N-[4-[[(1-phenyltetrazol-5-yl)amino]methyl]cyclohexyl]benzamide
CID 87320521
N-[(4-aminocyclohexyl)methyl]-3,4-dimethoxyaniline
CID 59230810
N-cyclopropyl-3-(4-methoxy-3-methylanilino)propanamide
CID 62625952
3-N-cyclopropyl-1-N-(3,4-dimethoxyphenyl)benzene-1,3-dicarboxamide
CID 109050802
3-chloro-N-(cyclopentylmethyl)-4-methoxyaniline
CID 61342616
N-(4-bromocyclohexyl)-3,4-dimethoxybenzamide
CID 114309034
3,4-dimethoxy-N-(thiolan-3-ylmethyl)aniline
CID 107131165
N-cyclopropyl-2-(3,4-dimethoxyanilino)-6-methylpyrimidine-4-carboxamide
CID 109319972
4-chloro-N-(2-cyclopropylethyl)-3-methoxyaniline
CID 107266013
N-cyclohexyl-5-[2-(3,4-dimethoxyphenyl)ethylamino]pyridine-2-carboxamide
CID 109182948
4-N-(3-chloro-4-methoxyphenyl)-1-N-cyclopropylbenzene-1,4-dicarboxamide
CID 109043380

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-[(3,4-dimethoxyanilino)methyl]cyclohexyl]-3,4,6-trifluoro-5-methylbenzamide?
The IUPAC name of 2-chloro-N-[4-[(3,4-dimethoxyanilino)methyl]cyclohexyl]-3,4,6-trifluoro-5-methylbenzamide (CID 87301534) is 2-chloro-N-[4-[(3,4-dimethoxyanilino)methyl]cyclohexyl]-3,4,6-trifluoro-5-methylbenzamide.
What is the SMILES notation for 2-chloro-N-[4-[(3,4-dimethoxyanilino)methyl]cyclohexyl]-3,4,6-trifluoro-5-methylbenzamide?
The canonical SMILES for 2-chloro-N-[4-[(3,4-dimethoxyanilino)methyl]cyclohexyl]-3,4,6-trifluoro-5-methylbenzamide is COc1ccc(NCC2CCC(NC(=O)c3c(F)c(C)c(F)c(F)c3Cl)CC2)cc1OC.
What is the InChIKey of 2-chloro-N-[4-[(3,4-dimethoxyanilino)methyl]cyclohexyl]-3,4,6-trifluoro-5-methylbenzamide?
The InChIKey is SWHHWLFPAPFLLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClF3N2O3/c1-12-20(25)18(19(24)22(27)21(12)26)23(30)29-14-6-4-13(5-7-14)11-28-15-8-9-16(31-2)17(10-15)32-3/h8-10,13-14,28H,4-7,11H2,1-3H3,(H,29,30).
What are the key properties of 2-chloro-N-[4-[(3,4-dimethoxyanilino)methyl]cyclohexyl]-3,4,6-trifluoro-5-methylbenzamide?
2-chloro-N-[4-[(3,4-dimethoxyanilino)methyl]cyclohexyl]-3,4,6-trifluoro-5-methylbenzamide has a molecular weight of 470.92 g/mol, XLogP of 5.48, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-[(3,4-dimethoxyanilino)methyl]cyclohexyl]-3,4,6-trifluoro-5-methylbenzamide is sourced from PubChem (CID 87301534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).