(5R)-5-[(1R,4R)-4-[difluoro-[4-[4-(4-heptylcyclohexyl)cyclohexyl]cyclohexa-1,3-dien-1-yl]methoxy]-2-fluorocyclohex-2-en-1-yl]-2-[difluoro(trifluoromethoxy)methyl]-1,3-difluorocyclohexa-1,3-diene

C40H52F10O2 — CID 90179736

IUPAC(5R)-5-[(1R,4R)-4-[difluoro-[4-[4-(4-heptylcyclohexyl)cyclohexyl]cyclohexa-1,3-dien-1-yl]methoxy]-2-fluorocyclohex-2-en-1-yl]-2-[difluoro(trifluoromethoxy)methyl]-1,3-difluorocyclohexa-1,3-diene
SMILESCCCCCCCC1CCC(C2CCC(C3=CC=C(C(F)(F)O[C@H]4C=C(F)[C@@H]([C@H]5C=C(F)C(C(F)(F)OC(F)(F)F)=C(F)C5)CC4)CC3)CC2)CC1
InChIInChI=1S/C40H52F10O2/c1-2-3-4-5-6-7-25-8-10-26(11-9-25)27-12-14-28(15-13-27)29-16-18-31(19-17-29)38(44,45)51-32-20-21-33(34(41)24-32)30-22-35(42)37(36(43)23-30)39(46,47)52-40(48,49)50/h16,18,22,24-28,30,32-33H,2-15,17,19-21,23H2,1H3/t25?,26?,27?,28?,30-,32+,33+/m0/s1
InChIKeyPBKKQQUTXIQPHE-LKULSELCSA-N
MW754.83 g/mol
LogP14.07
Rot. Bonds14

About (5R)-5-[(1R,4R)-4-[difluoro-[4-[4-(4-heptylcyclohexyl)cyclohexyl]cyclohexa-1,3-dien-1-yl]methoxy]-2-fluorocyclohex-2-en-1-yl]-2-[difluoro(trifluoromethoxy)methyl]-1,3-difluorocyclohexa-1,3-diene

(5R)-5-[(1R,4R)-4-[difluoro-[4-[4-(4-heptylcyclohexyl)cyclohexyl]cyclohexa-1,3-dien-1-yl]methoxy]-2-fluorocyclohex-2-en-1-yl]-2-[difluoro(trifluoromethoxy)methyl]-1,3-difluorocyclohexa-1,3-diene (PubChem CID 90179736) has the molecular formula C40H52F10O2 and a molecular weight of 754.83 g/mol. Its IUPAC name is (5R)-5-[(1R,4R)-4-[difluoro-[4-[4-(4-heptylcyclohexyl)cyclohexyl]cyclohexa-1,3-dien-1-yl]methoxy]-2-fluorocyclohex-2-en-1-yl]-2-[difluoro(trifluoromethoxy)methyl]-1,3-difluorocyclohexa-1,3-diene.

Molecular Properties

Compound Name(5R)-5-[(1R,4R)-4-[difluoro-[4-[4-(4-heptylcyclohexyl)cyclohexyl]cyclohexa-1,3-dien-1-yl]methoxy]-2-fluorocyclohex-2-en-1-yl]-2-[difluoro(trifluoromethoxy)methyl]-1,3-difluorocyclohexa-1,3-diene
PubChem CID90179736
Molecular FormulaC40H52F10O2
Molecular Weight754.83 g/mol
Exact Mass754.38
IUPAC Name(5R)-5-[(1R,4R)-4-[difluoro-[4-[4-(4-heptylcyclohexyl)cyclohexyl]cyclohexa-1,3-dien-1-yl]methoxy]-2-fluorocyclohex-2-en-1-yl]-2-[difluoro(trifluoromethoxy)methyl]-1,3-difluorocyclohexa-1,3-diene
SMILESCCCCCCCC1CCC(C2CCC(C3=CC=C(C(F)(F)O[C@H]4C=C(F)[C@@H]([C@H]5C=C(F)C(C(F)(F)OC(F)(F)F)=C(F)C5)CC4)CC3)CC2)CC1
InChIInChI=1S/C40H52F10O2/c1-2-3-4-5-6-7-25-8-10-26(11-9-25)27-12-14-28(15-13-27)29-16-18-31(19-17-29)38(44,45)51-32-20-21-33(34(41)24-32)30-22-35(42)37(36(43)23-30)39(46,47)52-40(48,49)50/h16,18,22,24-28,30,32-33H,2-15,17,19-21,23H2,1H3/t25?,26?,27?,28?,30-,32+,33+/m0/s1
InChIKeyPBKKQQUTXIQPHE-LKULSELCSA-N
XLogP14.07
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.83
LogP ≤ 514.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (5R)-5-[(1R,4R)-4-[difluoro-[4-[4-(4-heptylcyclohexyl)cyclohexyl]cyclohexa-1,3-dien-1-yl]methoxy]-2-fluorocyclohex-2-en-1-yl]-2-[difluoro(trifluoromethoxy)methyl]-1,3-difluorocyclohexa-1,3-diene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(E)-2-[4-(5,5-difluoropent-4-enyl)cyclohexyl]ethenyl]-5-[4-[(E)-prop-1-enyl]cyclohexyl]oxane
CID 20599526
2-[(E)-but-1-enyl]-5-[4-[3-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]oxypropyl]cyclohexyl]oxane
CID 20599751
5-[4-[4-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]butyl]cyclohexyl]-2-[(E)-prop-1-enyl]oxane
CID 20599971
5-[4-[4-[4-[4-(4,4-difluorobut-3-enyl)cyclohexyl]cyclohexyl]butyl]cyclohexyl]-2-[(E)-prop-1-enyl]oxane
CID 20599985
5-[4-[4-(4,4-difluorobut-3-enyl)cyclohexyl]cyclohexyl]-2-[(E)-prop-1-enyl]oxane
CID 20600002
1,3-Difluoro-6-(1,1,2,3,3,3-hexafluoropropoxy)-3-[2-[4-[4-(methoxymethyl)cyclohexyl]cyclohexyl]ethyl]cyclohexa-1,4-diene
CID 22080241
1,3-Difluoro-6-(1,1,2,3,3,3-hexafluoropropoxy)-3-[4-[4-(methoxymethyl)cyclohexyl]cyclohexyl]cyclohexa-1,4-diene
CID 22080381
6,6-Difluoro-5-methyl-2-[4-(5-methyloxan-2-yl)cyclohexyl]-2,3-dihydropyran
CID 53696108
6,6-Difluoro-2-[4-(3-fluoro-4-methylcyclohex-3-en-1-yl)cyclohexyl]-5-methyl-2,3-dihydropyran
CID 53709254
6,6-Difluoro-5-methyl-2-[4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexyl]-2,3-dihydropyran
CID 53984882
6,6-Difluoro-5-methyl-2-[4-[2-(4-methylcyclohexyl)ethyl]cyclohexyl]-2,3-dihydropyran
CID 53987618
6,6-Difluoro-5-methyl-2-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethyl]-2,3-dihydropyran
CID 54228211

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[(1R,4R)-4-[difluoro-[4-[4-(4-heptylcyclohexyl)cyclohexyl]cyclohexa-1,3-dien-1-yl]methoxy]-2-fluorocyclohex-2-en-1-yl]-2-[difluoro(trifluoromethoxy)methyl]-1,3-difluorocyclohexa-1,3-diene?
The IUPAC name of (5R)-5-[(1R,4R)-4-[difluoro-[4-[4-(4-heptylcyclohexyl)cyclohexyl]cyclohexa-1,3-dien-1-yl]methoxy]-2-fluorocyclohex-2-en-1-yl]-2-[difluoro(trifluoromethoxy)methyl]-1,3-difluorocyclohexa-1,3-diene (CID 90179736) is (5R)-5-[(1R,4R)-4-[difluoro-[4-[4-(4-heptylcyclohexyl)cyclohexyl]cyclohexa-1,3-dien-1-yl]methoxy]-2-fluorocyclohex-2-en-1-yl]-2-[difluoro(trifluoromethoxy)methyl]-1,3-difluorocyclohexa-1,3-diene.
What is the SMILES notation for (5R)-5-[(1R,4R)-4-[difluoro-[4-[4-(4-heptylcyclohexyl)cyclohexyl]cyclohexa-1,3-dien-1-yl]methoxy]-2-fluorocyclohex-2-en-1-yl]-2-[difluoro(trifluoromethoxy)methyl]-1,3-difluorocyclohexa-1,3-diene?
The canonical SMILES for (5R)-5-[(1R,4R)-4-[difluoro-[4-[4-(4-heptylcyclohexyl)cyclohexyl]cyclohexa-1,3-dien-1-yl]methoxy]-2-fluorocyclohex-2-en-1-yl]-2-[difluoro(trifluoromethoxy)methyl]-1,3-difluorocyclohexa-1,3-diene is CCCCCCCC1CCC(C2CCC(C3=CC=C(C(F)(F)O[C@H]4C=C(F)[C@@H]([C@H]5C=C(F)C(C(F)(F)OC(F)(F)F)=C(F)C5)CC4)CC3)CC2)CC1.
What is the InChIKey of (5R)-5-[(1R,4R)-4-[difluoro-[4-[4-(4-heptylcyclohexyl)cyclohexyl]cyclohexa-1,3-dien-1-yl]methoxy]-2-fluorocyclohex-2-en-1-yl]-2-[difluoro(trifluoromethoxy)methyl]-1,3-difluorocyclohexa-1,3-diene?
The InChIKey is PBKKQQUTXIQPHE-LKULSELCSA-N. The full InChI is InChI=1S/C40H52F10O2/c1-2-3-4-5-6-7-25-8-10-26(11-9-25)27-12-14-28(15-13-27)29-16-18-31(19-17-29)38(44,45)51-32-20-21-33(34(41)24-32)30-22-35(42)37(36(43)23-30)39(46,47)52-40(48,49)50/h16,18,22,24-28,30,32-33H,2-15,17,19-21,23H2,1H3/t25?,26?,27?,28?,30-,32+,33+/m0/s1.
What are the key properties of (5R)-5-[(1R,4R)-4-[difluoro-[4-[4-(4-heptylcyclohexyl)cyclohexyl]cyclohexa-1,3-dien-1-yl]methoxy]-2-fluorocyclohex-2-en-1-yl]-2-[difluoro(trifluoromethoxy)methyl]-1,3-difluorocyclohexa-1,3-diene?
(5R)-5-[(1R,4R)-4-[difluoro-[4-[4-(4-heptylcyclohexyl)cyclohexyl]cyclohexa-1,3-dien-1-yl]methoxy]-2-fluorocyclohex-2-en-1-yl]-2-[difluoro(trifluoromethoxy)methyl]-1,3-difluorocyclohexa-1,3-diene has a molecular weight of 754.83 g/mol, XLogP of 14.07, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[(1R,4R)-4-[difluoro-[4-[4-(4-heptylcyclohexyl)cyclohexyl]cyclohexa-1,3-dien-1-yl]methoxy]-2-fluorocyclohex-2-en-1-yl]-2-[difluoro(trifluoromethoxy)methyl]-1,3-difluorocyclohexa-1,3-diene is sourced from PubChem (CID 90179736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).