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

C25H31F2NO5 — CID 71957523

IUPAC(1S,3R,4R)-1-[(2,4-difluorophenyl)methoxy]-3,4-dihydroxy-5-[(4-methylphenyl)methoxy]-N-propan-2-ylcyclohexane-1-carboxamide
SMILESCc1ccc(COC2C[C@](OCc3ccc(F)cc3F)(C(=O)NC(C)C)C[C@@H](O)[C@H]2O)cc1
InChIInChI=1S/C25H31F2NO5/c1-15(2)28-24(31)25(33-14-18-8-9-19(26)10-20(18)27)11-21(29)23(30)22(12-25)32-13-17-6-4-16(3)5-7-17/h4-10,15,21-23,29-30H,11-14H2,1-3H3,(H,28,31)/t21-,22?,23-,25+/m1/s1
InChIKeyHMYSFXDNNKAXJT-IQSHEIPESA-N
MW463.52 g/mol
LogP3.15
Rot. Bonds8

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

(1S,3R,4R)-1-[(2,4-difluorophenyl)methoxy]-3,4-dihydroxy-5-[(4-methylphenyl)methoxy]-N-propan-2-ylcyclohexane-1-carboxamide (PubChem CID 71957523) has the molecular formula C25H31F2NO5 and a molecular weight of 463.52 g/mol. Its IUPAC name is (1S,3R,4R)-1-[(2,4-difluorophenyl)methoxy]-3,4-dihydroxy-5-[(4-methylphenyl)methoxy]-N-propan-2-ylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name(1S,3R,4R)-1-[(2,4-difluorophenyl)methoxy]-3,4-dihydroxy-5-[(4-methylphenyl)methoxy]-N-propan-2-ylcyclohexane-1-carboxamide
PubChem CID71957523
Molecular FormulaC25H31F2NO5
Molecular Weight463.52 g/mol
Exact Mass463.22
IUPAC Name(1S,3R,4R)-1-[(2,4-difluorophenyl)methoxy]-3,4-dihydroxy-5-[(4-methylphenyl)methoxy]-N-propan-2-ylcyclohexane-1-carboxamide
SMILESCc1ccc(COC2C[C@](OCc3ccc(F)cc3F)(C(=O)NC(C)C)C[C@@H](O)[C@H]2O)cc1
InChIInChI=1S/C25H31F2NO5/c1-15(2)28-24(31)25(33-14-18-8-9-19(26)10-20(18)27)11-21(29)23(30)22(12-25)32-13-17-6-4-16(3)5-7-17/h4-10,15,21-23,29-30H,11-14H2,1-3H3,(H,28,31)/t21-,22?,23-,25+/m1/s1
InChIKeyHMYSFXDNNKAXJT-IQSHEIPESA-N
XLogP3.15
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.52
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(1S,4R,5R)-3-[(2,4-difluorophenyl)methoxy]-N-ethyl-4,5-dihydroxy-1-[(3-methylphenyl)methoxy]cyclohexane-1-carboxamide
CID 71956238
(3aR,5R,7S,7aS)-5-[(2-fluorophenyl)methoxy]-2,2-dimethyl-7-phenylmethoxy-N-propan-2-yl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide
CID 93304102
(1S,4R,5R)-3-[(4-fluorophenyl)methoxy]-4,5-dihydroxy-1-[(3-methylphenyl)methoxy]-N-(oxolan-2-ylmethyl)cyclohexane-1-carboxamide
CID 42811975
(3aR,5R,7R,7aS)-5-[(4-fluorophenyl)methoxy]-2,2-dimethyl-7-phenylmethoxy-N-propan-2-yl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide
CID 93302220
(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)-7-[(3,4-difluorophenyl)methoxy]-2,2-dimethyl-N-propan-2-yl-5-[[3-(trifluoromethyl)phenyl]methoxy]-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide
CID 98407135
(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
1-(2,4-difluorophenyl)-2-(4-methylphenyl)ethanone
CID 43337683
5-fluoro-2-[(4-methylphenoxy)methyl]benzoic acid
CID 63292702
2-(2,4-difluorophenyl)-1-(1-ethoxy-3-methylcyclohexyl)ethanone
CID 116749944
N-[1-(2,4-difluorophenyl)ethyl]-2-(4-hydroxyphenyl)acetamide
CID 78806063
(1S,4R,5R)-3-[(3-chlorophenyl)methoxy]-4,5-dihydroxy-N-(oxolan-2-ylmethyl)-1-[[3-(trifluoromethyl)phenyl]methoxy]cyclohexane-1-carboxamide
CID 46135618

Frequently Asked Questions

What is the IUPAC name of (1S,3R,4R)-1-[(2,4-difluorophenyl)methoxy]-3,4-dihydroxy-5-[(4-methylphenyl)methoxy]-N-propan-2-ylcyclohexane-1-carboxamide?
The IUPAC name of (1S,3R,4R)-1-[(2,4-difluorophenyl)methoxy]-3,4-dihydroxy-5-[(4-methylphenyl)methoxy]-N-propan-2-ylcyclohexane-1-carboxamide (CID 71957523) is (1S,3R,4R)-1-[(2,4-difluorophenyl)methoxy]-3,4-dihydroxy-5-[(4-methylphenyl)methoxy]-N-propan-2-ylcyclohexane-1-carboxamide.
What is the SMILES notation for (1S,3R,4R)-1-[(2,4-difluorophenyl)methoxy]-3,4-dihydroxy-5-[(4-methylphenyl)methoxy]-N-propan-2-ylcyclohexane-1-carboxamide?
The canonical SMILES for (1S,3R,4R)-1-[(2,4-difluorophenyl)methoxy]-3,4-dihydroxy-5-[(4-methylphenyl)methoxy]-N-propan-2-ylcyclohexane-1-carboxamide is Cc1ccc(COC2C[C@](OCc3ccc(F)cc3F)(C(=O)NC(C)C)C[C@@H](O)[C@H]2O)cc1.
What is the InChIKey of (1S,3R,4R)-1-[(2,4-difluorophenyl)methoxy]-3,4-dihydroxy-5-[(4-methylphenyl)methoxy]-N-propan-2-ylcyclohexane-1-carboxamide?
The InChIKey is HMYSFXDNNKAXJT-IQSHEIPESA-N. The full InChI is InChI=1S/C25H31F2NO5/c1-15(2)28-24(31)25(33-14-18-8-9-19(26)10-20(18)27)11-21(29)23(30)22(12-25)32-13-17-6-4-16(3)5-7-17/h4-10,15,21-23,29-30H,11-14H2,1-3H3,(H,28,31)/t21-,22?,23-,25+/m1/s1.
What are the key properties of (1S,3R,4R)-1-[(2,4-difluorophenyl)methoxy]-3,4-dihydroxy-5-[(4-methylphenyl)methoxy]-N-propan-2-ylcyclohexane-1-carboxamide?
(1S,3R,4R)-1-[(2,4-difluorophenyl)methoxy]-3,4-dihydroxy-5-[(4-methylphenyl)methoxy]-N-propan-2-ylcyclohexane-1-carboxamide has a molecular weight of 463.52 g/mol, XLogP of 3.15, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4R)-1-[(2,4-difluorophenyl)methoxy]-3,4-dihydroxy-5-[(4-methylphenyl)methoxy]-N-propan-2-ylcyclohexane-1-carboxamide is sourced from PubChem (CID 71957523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).