(1S,4R,5R)-3-[(2,4-difluorophenyl)methoxy]-N-ethyl-4,5-dihydroxy-1-[(3-methylphenyl)methoxy]cyclohexane-1-carboxamide

C24H29F2NO5 — CID 71956238

IUPAC(1S,4R,5R)-3-[(2,4-difluorophenyl)methoxy]-N-ethyl-4,5-dihydroxy-1-[(3-methylphenyl)methoxy]cyclohexane-1-carboxamide
SMILESCCNC(=O)[C@@]1(OCc2cccc(C)c2)CC(OCc2ccc(F)cc2F)[C@H](O)[C@H](O)C1
InChIInChI=1S/C24H29F2NO5/c1-3-27-23(30)24(32-13-16-6-4-5-15(2)9-16)11-20(28)22(29)21(12-24)31-14-17-7-8-18(25)10-19(17)26/h4-10,20-22,28-29H,3,11-14H2,1-2H3,(H,27,30)/t20-,21?,22-,24+/m1/s1
InChIKeyCMCIISMEILVIMU-ABOUUFEPSA-N
MW449.49 g/mol
LogP2.77
Rot. Bonds8

About (1S,4R,5R)-3-[(2,4-difluorophenyl)methoxy]-N-ethyl-4,5-dihydroxy-1-[(3-methylphenyl)methoxy]cyclohexane-1-carboxamide

(1S,4R,5R)-3-[(2,4-difluorophenyl)methoxy]-N-ethyl-4,5-dihydroxy-1-[(3-methylphenyl)methoxy]cyclohexane-1-carboxamide (PubChem CID 71956238) has the molecular formula C24H29F2NO5 and a molecular weight of 449.49 g/mol. Its IUPAC name is (1S,4R,5R)-3-[(2,4-difluorophenyl)methoxy]-N-ethyl-4,5-dihydroxy-1-[(3-methylphenyl)methoxy]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name(1S,4R,5R)-3-[(2,4-difluorophenyl)methoxy]-N-ethyl-4,5-dihydroxy-1-[(3-methylphenyl)methoxy]cyclohexane-1-carboxamide
PubChem CID71956238
Molecular FormulaC24H29F2NO5
Molecular Weight449.49 g/mol
Exact Mass449.20
IUPAC Name(1S,4R,5R)-3-[(2,4-difluorophenyl)methoxy]-N-ethyl-4,5-dihydroxy-1-[(3-methylphenyl)methoxy]cyclohexane-1-carboxamide
SMILESCCNC(=O)[C@@]1(OCc2cccc(C)c2)CC(OCc2ccc(F)cc2F)[C@H](O)[C@H](O)C1
InChIInChI=1S/C24H29F2NO5/c1-3-27-23(30)24(32-13-16-6-4-5-15(2)9-16)11-20(28)22(29)21(12-24)31-14-17-7-8-18(25)10-19(17)26/h4-10,20-22,28-29H,3,11-14H2,1-2H3,(H,27,30)/t20-,21?,22-,24+/m1/s1
InChIKeyCMCIISMEILVIMU-ABOUUFEPSA-N
XLogP2.77
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.49
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(1S,4R,5R)-3-[(4-fluorophenyl)methoxy]-4,5-dihydroxy-1-[(3-methylphenyl)methoxy]-N-(oxolan-2-ylmethyl)cyclohexane-1-carboxamide
CID 42811975
(1S,3R,4R)-1-[(2,4-difluorophenyl)methoxy]-3,4-dihydroxy-5-[(4-methylphenyl)methoxy]-N-propan-2-ylcyclohexane-1-carboxamide
CID 71957523
(3aR,5R,7S,7aS)-N-ethyl-7-[(4-fluorophenyl)methoxy]-2,2-dimethyl-5-[(3-methylphenyl)methoxy]-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide
CID 93302169
(3aR,5R,7aS)-7-[(3-chlorophenyl)methoxy]-5-[(2,4-difluorophenyl)methoxy]-N-ethyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide
CID 71956653
(3aR,5R,7R,7aS)-N-(cyclopropylmethyl)-7-[(2,6-difluorophenyl)methoxy]-2,2-dimethyl-5-[(3-methylphenyl)methoxy]-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide
CID 93304188
(3aR,5R,7aS)-7-[(2,3-difluorophenyl)methoxy]-N,2,2-trimethyl-5-[(3-methylphenyl)methoxy]-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide
CID 42811883
(1S,4R,5R)-3-[(3-chlorophenyl)methoxy]-4,5-dihydroxy-N-(oxolan-2-ylmethyl)-1-[[3-(trifluoromethyl)phenyl]methoxy]cyclohexane-1-carboxamide
CID 46135618
(3aR,5R,7aS)-N,2,2-trimethyl-5-[(3-methylphenyl)methoxy]-7-[[3-(trifluoromethoxy)phenyl]methoxy]-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide
CID 42811884
N-[(5-fluoro-2-methoxyphenyl)methyl]-2-(3-methylphenyl)acetamide
CID 110780202
N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-2-(3-methylphenyl)acetamide
CID 112992570
(3aR,5R,7S,7aS)-7-[(2-cyanophenyl)methoxy]-5-[(3-fluorophenyl)methoxy]-2,2-dimethyl-N-propan-2-yl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide
CID 93304511
N-ethyl-2-[(4-fluorophenyl)methyl-[2-(3-methylphenyl)acetyl]amino]butanamide
CID 132655627

Frequently Asked Questions

What is the IUPAC name of (1S,4R,5R)-3-[(2,4-difluorophenyl)methoxy]-N-ethyl-4,5-dihydroxy-1-[(3-methylphenyl)methoxy]cyclohexane-1-carboxamide?
The IUPAC name of (1S,4R,5R)-3-[(2,4-difluorophenyl)methoxy]-N-ethyl-4,5-dihydroxy-1-[(3-methylphenyl)methoxy]cyclohexane-1-carboxamide (CID 71956238) is (1S,4R,5R)-3-[(2,4-difluorophenyl)methoxy]-N-ethyl-4,5-dihydroxy-1-[(3-methylphenyl)methoxy]cyclohexane-1-carboxamide.
What is the SMILES notation for (1S,4R,5R)-3-[(2,4-difluorophenyl)methoxy]-N-ethyl-4,5-dihydroxy-1-[(3-methylphenyl)methoxy]cyclohexane-1-carboxamide?
The canonical SMILES for (1S,4R,5R)-3-[(2,4-difluorophenyl)methoxy]-N-ethyl-4,5-dihydroxy-1-[(3-methylphenyl)methoxy]cyclohexane-1-carboxamide is CCNC(=O)[C@@]1(OCc2cccc(C)c2)CC(OCc2ccc(F)cc2F)[C@H](O)[C@H](O)C1.
What is the InChIKey of (1S,4R,5R)-3-[(2,4-difluorophenyl)methoxy]-N-ethyl-4,5-dihydroxy-1-[(3-methylphenyl)methoxy]cyclohexane-1-carboxamide?
The InChIKey is CMCIISMEILVIMU-ABOUUFEPSA-N. The full InChI is InChI=1S/C24H29F2NO5/c1-3-27-23(30)24(32-13-16-6-4-5-15(2)9-16)11-20(28)22(29)21(12-24)31-14-17-7-8-18(25)10-19(17)26/h4-10,20-22,28-29H,3,11-14H2,1-2H3,(H,27,30)/t20-,21?,22-,24+/m1/s1.
What are the key properties of (1S,4R,5R)-3-[(2,4-difluorophenyl)methoxy]-N-ethyl-4,5-dihydroxy-1-[(3-methylphenyl)methoxy]cyclohexane-1-carboxamide?
(1S,4R,5R)-3-[(2,4-difluorophenyl)methoxy]-N-ethyl-4,5-dihydroxy-1-[(3-methylphenyl)methoxy]cyclohexane-1-carboxamide has a molecular weight of 449.49 g/mol, XLogP of 2.77, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,5R)-3-[(2,4-difluorophenyl)methoxy]-N-ethyl-4,5-dihydroxy-1-[(3-methylphenyl)methoxy]cyclohexane-1-carboxamide is sourced from PubChem (CID 71956238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).