N-[(1R,2S)-2-[(3,4-dichlorophenyl)methoxy]cyclohexyl]-3,4-difluorobenzamide

C20H19Cl2F2NO2 — CID 90644974

IUPACN-[(1R,2S)-2-[(3,4-dichlorophenyl)methoxy]cyclohexyl]-3,4-difluorobenzamide
SMILESO=C(N[C@@H]1CCCC[C@@H]1OCc1ccc(Cl)c(Cl)c1)c1ccc(F)c(F)c1
InChIInChI=1S/C20H19Cl2F2NO2/c21-14-7-5-12(9-15(14)22)11-27-19-4-2-1-3-18(19)25-20(26)13-6-8-16(23)17(24)10-13/h5-10,18-19H,1-4,11H2,(H,25,26)/t18-,19+/m1/s1
InChIKeyQAPBVCOGHARUNP-MOPGFXCFSA-N
MW414.28 g/mol
LogP5.53
Rot. Bonds5

About N-[(1R,2S)-2-[(3,4-dichlorophenyl)methoxy]cyclohexyl]-3,4-difluorobenzamide

N-[(1R,2S)-2-[(3,4-dichlorophenyl)methoxy]cyclohexyl]-3,4-difluorobenzamide (PubChem CID 90644974) has the molecular formula C20H19Cl2F2NO2 and a molecular weight of 414.28 g/mol. Its IUPAC name is N-[(1R,2S)-2-[(3,4-dichlorophenyl)methoxy]cyclohexyl]-3,4-difluorobenzamide.

Molecular Properties

Compound NameN-[(1R,2S)-2-[(3,4-dichlorophenyl)methoxy]cyclohexyl]-3,4-difluorobenzamide
PubChem CID90644974
Molecular FormulaC20H19Cl2F2NO2
Molecular Weight414.28 g/mol
Exact Mass413.08
IUPAC NameN-[(1R,2S)-2-[(3,4-dichlorophenyl)methoxy]cyclohexyl]-3,4-difluorobenzamide
SMILESO=C(N[C@@H]1CCCC[C@@H]1OCc1ccc(Cl)c(Cl)c1)c1ccc(F)c(F)c1
InChIInChI=1S/C20H19Cl2F2NO2/c21-14-7-5-12(9-15(14)22)11-27-19-4-2-1-3-18(19)25-20(26)13-6-8-16(23)17(24)10-13/h5-10,18-19H,1-4,11H2,(H,25,26)/t18-,19+/m1/s1
InChIKeyQAPBVCOGHARUNP-MOPGFXCFSA-N
XLogP5.53
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.28
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3,4-Dichlorophenyl)-[4-fluoro-4-[[2-(3-fluorophenoxy)ethylamino]methyl]piperidin-1-yl]methanone
CID 132247302
N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]benzamide;hydrochloride
CID 66976494
4-[1-[(3-Chlorophenyl)methoxy]-3-phenylpropan-2-yl]-1-(3,4-dichlorobenzoyl)-1,4-diazepan-5-one
CID 6099523
4-[1-[(4-Chlorophenyl)methoxy]-3-phenylpropan-2-yl]-1-(3,4-dichlorobenzoyl)-1,4-diazepan-5-one
CID 6099892
4-chloro-N-[[4-[(2R)-morpholin-2-yl]phenyl]methyl]benzamide
CID 58315590
3-chloro-N-[[4-[(2S)-morpholin-2-yl]phenyl]methyl]benzamide
CID 58315691
4-chloro-N-[[4-[(2S)-morpholin-2-yl]phenyl]methyl]benzamide
CID 58315752
3-chloro-N-[[4-[(2R)-morpholin-2-yl]phenyl]methyl]benzamide
CID 58315802
(2S,5R,6S)-5,6-Bis(4-chlorophenyl)-2-(4-fluorobenzyl)morpholin-3-one
CID 90372005
2-[(2-Chloro-6-fluorobenzoyl)amino]ethyl 2-chloro-6-fluorobenzoate
CID 2726053
1-(3,4-Dichlorobenzoyl)-4-(1-phenyl-3-phenylmethoxypropan-2-yl)-1,4-diazepan-5-one
CID 6099520
1-(3,4-Dichlorobenzoyl)-4-[1-phenyl-3-[[3-(trifluoromethyl)phenyl]methoxy]propan-2-yl]-1,4-diazepan-5-one
CID 6099595

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-2-[(3,4-dichlorophenyl)methoxy]cyclohexyl]-3,4-difluorobenzamide?
The IUPAC name of N-[(1R,2S)-2-[(3,4-dichlorophenyl)methoxy]cyclohexyl]-3,4-difluorobenzamide (CID 90644974) is N-[(1R,2S)-2-[(3,4-dichlorophenyl)methoxy]cyclohexyl]-3,4-difluorobenzamide.
What is the SMILES notation for N-[(1R,2S)-2-[(3,4-dichlorophenyl)methoxy]cyclohexyl]-3,4-difluorobenzamide?
The canonical SMILES for N-[(1R,2S)-2-[(3,4-dichlorophenyl)methoxy]cyclohexyl]-3,4-difluorobenzamide is O=C(N[C@@H]1CCCC[C@@H]1OCc1ccc(Cl)c(Cl)c1)c1ccc(F)c(F)c1.
What is the InChIKey of N-[(1R,2S)-2-[(3,4-dichlorophenyl)methoxy]cyclohexyl]-3,4-difluorobenzamide?
The InChIKey is QAPBVCOGHARUNP-MOPGFXCFSA-N. The full InChI is InChI=1S/C20H19Cl2F2NO2/c21-14-7-5-12(9-15(14)22)11-27-19-4-2-1-3-18(19)25-20(26)13-6-8-16(23)17(24)10-13/h5-10,18-19H,1-4,11H2,(H,25,26)/t18-,19+/m1/s1.
What are the key properties of N-[(1R,2S)-2-[(3,4-dichlorophenyl)methoxy]cyclohexyl]-3,4-difluorobenzamide?
N-[(1R,2S)-2-[(3,4-dichlorophenyl)methoxy]cyclohexyl]-3,4-difluorobenzamide has a molecular weight of 414.28 g/mol, XLogP of 5.53, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S)-2-[(3,4-dichlorophenyl)methoxy]cyclohexyl]-3,4-difluorobenzamide is sourced from PubChem (CID 90644974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).