(1S,4R,5R)-3-[(4-fluorophenyl)methoxy]-4,5-dihydroxy-1-[(3-methylphenyl)methoxy]-N-(oxolan-2-ylmethyl)cyclohexane-1-carboxamide

C27H34FNO6 — CID 42811975

IUPAC(1S,4R,5R)-3-[(4-fluorophenyl)methoxy]-4,5-dihydroxy-1-[(3-methylphenyl)methoxy]-N-(oxolan-2-ylmethyl)cyclohexane-1-carboxamide
SMILESCc1cccc(CO[C@]2(C(=O)NCC3CCCO3)CC(OCc3ccc(F)cc3)[C@H](O)[C@H](O)C2)c1
InChIInChI=1S/C27H34FNO6/c1-18-4-2-5-20(12-18)17-35-27(26(32)29-15-22-6-3-11-33-22)13-23(30)25(31)24(14-27)34-16-19-7-9-21(28)10-8-19/h2,4-5,7-10,12,22-25,30-31H,3,6,11,13-17H2,1H3,(H,29,32)/t22?,23-,24?,25-,27+/m1/s1
InChIKeyAIDWRFWWQATRNY-QFMJPWFHSA-N
MW487.57 g/mol
LogP2.79
Rot. Bonds9

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

(1S,4R,5R)-3-[(4-fluorophenyl)methoxy]-4,5-dihydroxy-1-[(3-methylphenyl)methoxy]-N-(oxolan-2-ylmethyl)cyclohexane-1-carboxamide (PubChem CID 42811975) has the molecular formula C27H34FNO6 and a molecular weight of 487.57 g/mol. Its IUPAC name is (1S,4R,5R)-3-[(4-fluorophenyl)methoxy]-4,5-dihydroxy-1-[(3-methylphenyl)methoxy]-N-(oxolan-2-ylmethyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name(1S,4R,5R)-3-[(4-fluorophenyl)methoxy]-4,5-dihydroxy-1-[(3-methylphenyl)methoxy]-N-(oxolan-2-ylmethyl)cyclohexane-1-carboxamide
PubChem CID42811975
Molecular FormulaC27H34FNO6
Molecular Weight487.57 g/mol
Exact Mass487.24
IUPAC Name(1S,4R,5R)-3-[(4-fluorophenyl)methoxy]-4,5-dihydroxy-1-[(3-methylphenyl)methoxy]-N-(oxolan-2-ylmethyl)cyclohexane-1-carboxamide
SMILESCc1cccc(CO[C@]2(C(=O)NCC3CCCO3)CC(OCc3ccc(F)cc3)[C@H](O)[C@H](O)C2)c1
InChIInChI=1S/C27H34FNO6/c1-18-4-2-5-20(12-18)17-35-27(26(32)29-15-22-6-3-11-33-22)13-23(30)25(31)24(14-27)34-16-19-7-9-21(28)10-8-19/h2,4-5,7-10,12,22-25,30-31H,3,6,11,13-17H2,1H3,(H,29,32)/t22?,23-,24?,25-,27+/m1/s1
InChIKeyAIDWRFWWQATRNY-QFMJPWFHSA-N
XLogP2.79
TPSA97.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.57
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(1S,4R,5R)-3-[(3-chlorophenyl)methoxy]-4,5-dihydroxy-N-(oxolan-2-ylmethyl)-1-[[3-(trifluoromethyl)phenyl]methoxy]cyclohexane-1-carboxamide
CID 46135618
(1S,4R,5R)-3-[(2,4-difluorophenyl)methoxy]-N-ethyl-4,5-dihydroxy-1-[(3-methylphenyl)methoxy]cyclohexane-1-carboxamide
CID 71956238
(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)-5-[(2-fluorophenyl)methoxy]-2,2-dimethyl-N-[[(2S)-oxolan-2-yl]methyl]-7-[[4-(trifluoromethyl)phenyl]methoxy]-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide
CID 98424663
N'-[(3-methylphenyl)methyl]-N-(oxolan-2-ylmethyl)propanediamide
CID 108943614
3-(3-methylphenyl)-N-(oxolan-2-ylmethyl)propanamide
CID 110755294
N-[(3-methylphenyl)methyl]-2-(oxolan-2-ylmethylamino)acetamide
CID 108994238
3-fluoro-N-[(4-methylphenyl)methyl]-N-[3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]phenyl]benzamide
CID 46057014
2-(3-methylphenyl)-N-[4-(oxolan-2-ylmethylamino)phenyl]acetamide
CID 112981217
2-[(3-methylbenzoyl)amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 7378718
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CID 109096140
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CID 113003393

Frequently Asked Questions

What is the IUPAC name of (1S,4R,5R)-3-[(4-fluorophenyl)methoxy]-4,5-dihydroxy-1-[(3-methylphenyl)methoxy]-N-(oxolan-2-ylmethyl)cyclohexane-1-carboxamide?
The IUPAC name of (1S,4R,5R)-3-[(4-fluorophenyl)methoxy]-4,5-dihydroxy-1-[(3-methylphenyl)methoxy]-N-(oxolan-2-ylmethyl)cyclohexane-1-carboxamide (CID 42811975) is (1S,4R,5R)-3-[(4-fluorophenyl)methoxy]-4,5-dihydroxy-1-[(3-methylphenyl)methoxy]-N-(oxolan-2-ylmethyl)cyclohexane-1-carboxamide.
What is the SMILES notation for (1S,4R,5R)-3-[(4-fluorophenyl)methoxy]-4,5-dihydroxy-1-[(3-methylphenyl)methoxy]-N-(oxolan-2-ylmethyl)cyclohexane-1-carboxamide?
The canonical SMILES for (1S,4R,5R)-3-[(4-fluorophenyl)methoxy]-4,5-dihydroxy-1-[(3-methylphenyl)methoxy]-N-(oxolan-2-ylmethyl)cyclohexane-1-carboxamide is Cc1cccc(CO[C@]2(C(=O)NCC3CCCO3)CC(OCc3ccc(F)cc3)[C@H](O)[C@H](O)C2)c1.
What is the InChIKey of (1S,4R,5R)-3-[(4-fluorophenyl)methoxy]-4,5-dihydroxy-1-[(3-methylphenyl)methoxy]-N-(oxolan-2-ylmethyl)cyclohexane-1-carboxamide?
The InChIKey is AIDWRFWWQATRNY-QFMJPWFHSA-N. The full InChI is InChI=1S/C27H34FNO6/c1-18-4-2-5-20(12-18)17-35-27(26(32)29-15-22-6-3-11-33-22)13-23(30)25(31)24(14-27)34-16-19-7-9-21(28)10-8-19/h2,4-5,7-10,12,22-25,30-31H,3,6,11,13-17H2,1H3,(H,29,32)/t22?,23-,24?,25-,27+/m1/s1.
What are the key properties of (1S,4R,5R)-3-[(4-fluorophenyl)methoxy]-4,5-dihydroxy-1-[(3-methylphenyl)methoxy]-N-(oxolan-2-ylmethyl)cyclohexane-1-carboxamide?
(1S,4R,5R)-3-[(4-fluorophenyl)methoxy]-4,5-dihydroxy-1-[(3-methylphenyl)methoxy]-N-(oxolan-2-ylmethyl)cyclohexane-1-carboxamide has a molecular weight of 487.57 g/mol, XLogP of 2.79, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,5R)-3-[(4-fluorophenyl)methoxy]-4,5-dihydroxy-1-[(3-methylphenyl)methoxy]-N-(oxolan-2-ylmethyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 42811975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).