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

C27H31ClF3NO6 — CID 46135618

IUPAC(1S,4R,5R)-3-[(3-chlorophenyl)methoxy]-4,5-dihydroxy-N-(oxolan-2-ylmethyl)-1-[[3-(trifluoromethyl)phenyl]methoxy]cyclohexane-1-carboxamide
SMILESO=C(NCC1CCCO1)[C@@]1(OCc2cccc(C(F)(F)F)c2)CC(OCc2cccc(Cl)c2)[C@H](O)[C@H](O)C1
InChIInChI=1S/C27H31ClF3NO6/c28-20-7-2-5-18(11-20)15-37-23-13-26(12-22(33)24(23)34,25(35)32-14-21-8-3-9-36-21)38-16-17-4-1-6-19(10-17)27(29,30)31/h1-2,4-7,10-11,21-24,33-34H,3,8-9,12-16H2,(H,32,35)/t21?,22-,23?,24-,26+/m1/s1
InChIKeyZFWWYJYIFKCRGN-NGGZKPTLSA-N
MW557.99 g/mol
LogP4.01
Rot. Bonds9

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

(1S,4R,5R)-3-[(3-chlorophenyl)methoxy]-4,5-dihydroxy-N-(oxolan-2-ylmethyl)-1-[[3-(trifluoromethyl)phenyl]methoxy]cyclohexane-1-carboxamide (PubChem CID 46135618) has the molecular formula C27H31ClF3NO6 and a molecular weight of 557.99 g/mol. Its IUPAC name is (1S,4R,5R)-3-[(3-chlorophenyl)methoxy]-4,5-dihydroxy-N-(oxolan-2-ylmethyl)-1-[[3-(trifluoromethyl)phenyl]methoxy]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name(1S,4R,5R)-3-[(3-chlorophenyl)methoxy]-4,5-dihydroxy-N-(oxolan-2-ylmethyl)-1-[[3-(trifluoromethyl)phenyl]methoxy]cyclohexane-1-carboxamide
PubChem CID46135618
Molecular FormulaC27H31ClF3NO6
Molecular Weight557.99 g/mol
Exact Mass557.18
IUPAC Name(1S,4R,5R)-3-[(3-chlorophenyl)methoxy]-4,5-dihydroxy-N-(oxolan-2-ylmethyl)-1-[[3-(trifluoromethyl)phenyl]methoxy]cyclohexane-1-carboxamide
SMILESO=C(NCC1CCCO1)[C@@]1(OCc2cccc(C(F)(F)F)c2)CC(OCc2cccc(Cl)c2)[C@H](O)[C@H](O)C1
InChIInChI=1S/C27H31ClF3NO6/c28-20-7-2-5-18(11-20)15-37-23-13-26(12-22(33)24(23)34,25(35)32-14-21-8-3-9-36-21)38-16-17-4-1-6-19(10-17)27(29,30)31/h1-2,4-7,10-11,21-24,33-34H,3,8-9,12-16H2,(H,32,35)/t21?,22-,23?,24-,26+/m1/s1
InChIKeyZFWWYJYIFKCRGN-NGGZKPTLSA-N
XLogP4.01
TPSA97.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.99
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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
(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
(3aR,5R,7aS)-N-(cyclopropylmethyl)-2,2-dimethyl-7-[[3-(trifluoromethoxy)phenyl]methoxy]-5-[[3-(trifluoromethyl)phenyl]methoxy]-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide
CID 42811954
3-(3-chlorophenyl)-N-(oxolan-2-ylmethyl)propanamide
CID 19237283
5-[(3-chlorophenoxy)methyl]-N-(oxolan-2-ylmethyl)furan-2-carboxamide
CID 5039250
(3aR,5R,7S,7aS)-2,2-dimethyl-7-phenylmethoxy-N-(2-pyrrolidin-1-ylethyl)-5-[[3-(trifluoromethyl)phenyl]methoxy]-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide
CID 98417695
(3aR,5R,7aS)-7-[(3-chlorophenyl)methoxy]-5-[(4-cyanophenyl)methoxy]-N-(cyclopropylmethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide
CID 42811959
1-ethyl-3-(oxolan-2-ylmethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111139862
(3aR,5R,7S,7aS)-2,2-dimethyl-5-[(2-methylphenyl)methoxy]-N-(2-methylpropyl)-7-[[3-(trifluoromethyl)phenyl]methoxy]-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide
CID 98422136
1-[[(2R)-oxolan-2-yl]methyl]-3-[3-(trifluoromethyl)phenyl]thiourea
CID 883340
(2S)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methoxy]pyrrolidine-2-carboxylic acid
CID 118161520
(2S,3S,4S)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methoxy]pyrrolidine-2-carboxylic acid
CID 118161519

Frequently Asked Questions

What is the IUPAC name of (1S,4R,5R)-3-[(3-chlorophenyl)methoxy]-4,5-dihydroxy-N-(oxolan-2-ylmethyl)-1-[[3-(trifluoromethyl)phenyl]methoxy]cyclohexane-1-carboxamide?
The IUPAC name of (1S,4R,5R)-3-[(3-chlorophenyl)methoxy]-4,5-dihydroxy-N-(oxolan-2-ylmethyl)-1-[[3-(trifluoromethyl)phenyl]methoxy]cyclohexane-1-carboxamide (CID 46135618) is (1S,4R,5R)-3-[(3-chlorophenyl)methoxy]-4,5-dihydroxy-N-(oxolan-2-ylmethyl)-1-[[3-(trifluoromethyl)phenyl]methoxy]cyclohexane-1-carboxamide.
What is the SMILES notation for (1S,4R,5R)-3-[(3-chlorophenyl)methoxy]-4,5-dihydroxy-N-(oxolan-2-ylmethyl)-1-[[3-(trifluoromethyl)phenyl]methoxy]cyclohexane-1-carboxamide?
The canonical SMILES for (1S,4R,5R)-3-[(3-chlorophenyl)methoxy]-4,5-dihydroxy-N-(oxolan-2-ylmethyl)-1-[[3-(trifluoromethyl)phenyl]methoxy]cyclohexane-1-carboxamide is O=C(NCC1CCCO1)[C@@]1(OCc2cccc(C(F)(F)F)c2)CC(OCc2cccc(Cl)c2)[C@H](O)[C@H](O)C1.
What is the InChIKey of (1S,4R,5R)-3-[(3-chlorophenyl)methoxy]-4,5-dihydroxy-N-(oxolan-2-ylmethyl)-1-[[3-(trifluoromethyl)phenyl]methoxy]cyclohexane-1-carboxamide?
The InChIKey is ZFWWYJYIFKCRGN-NGGZKPTLSA-N. The full InChI is InChI=1S/C27H31ClF3NO6/c28-20-7-2-5-18(11-20)15-37-23-13-26(12-22(33)24(23)34,25(35)32-14-21-8-3-9-36-21)38-16-17-4-1-6-19(10-17)27(29,30)31/h1-2,4-7,10-11,21-24,33-34H,3,8-9,12-16H2,(H,32,35)/t21?,22-,23?,24-,26+/m1/s1.
What are the key properties of (1S,4R,5R)-3-[(3-chlorophenyl)methoxy]-4,5-dihydroxy-N-(oxolan-2-ylmethyl)-1-[[3-(trifluoromethyl)phenyl]methoxy]cyclohexane-1-carboxamide?
(1S,4R,5R)-3-[(3-chlorophenyl)methoxy]-4,5-dihydroxy-N-(oxolan-2-ylmethyl)-1-[[3-(trifluoromethyl)phenyl]methoxy]cyclohexane-1-carboxamide has a molecular weight of 557.99 g/mol, XLogP of 4.01, 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-[(3-chlorophenyl)methoxy]-4,5-dihydroxy-N-(oxolan-2-ylmethyl)-1-[[3-(trifluoromethyl)phenyl]methoxy]cyclohexane-1-carboxamide is sourced from PubChem (CID 46135618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).