N-(1-adamantylmethyl)-N-[(1R,5S,6S)-5-(4-formyl-2-iodo-6-methoxyphenoxy)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)cyclohex-3-en-1-yl]-4-(trifluoromethyl)benzamide

C36H40F3IN2O7 — CID 6719617

IUPACN-(1-adamantylmethyl)-N-[(1R,5S,6S)-5-(4-formyl-2-iodo-6-methoxyphenoxy)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)cyclohex-3-en-1-yl]-4-(trifluoromethyl)benzamide
SMILESCOc1cc(C=O)cc(I)c1O[C@H]1C=C(C(=O)NCCO)C[C@@H](N(CC23CC4CC(CC(C4)C2)C3)C(=O)c2ccc(C(F)(F)F)cc2)[C@@H]1O
InChIInChI=1S/C36H40F3IN2O7/c1-48-30-12-23(18-44)11-27(40)32(30)49-29-14-25(33(46)41-6-7-43)13-28(31(29)45)42(34(47)24-2-4-26(5-3-24)36(37,38)39)19-35-15-20-8-21(16-35)10-22(9-20)17-35/h2-5,11-12,14,18,20-22,28-29,31,43,45H,6-10,13,15-17,19H2,1H3,(H,41,46)/t20?,21?,22?,28-,29+,31+,35?/m1/s1
InChIKeyKPMRRCSORBPATN-YDAGVACESA-N
MW796.62 g/mol
LogP5.41
Rot. Bonds11

About N-(1-adamantylmethyl)-N-[(1R,5S,6S)-5-(4-formyl-2-iodo-6-methoxyphenoxy)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)cyclohex-3-en-1-yl]-4-(trifluoromethyl)benzamide

N-(1-adamantylmethyl)-N-[(1R,5S,6S)-5-(4-formyl-2-iodo-6-methoxyphenoxy)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)cyclohex-3-en-1-yl]-4-(trifluoromethyl)benzamide (PubChem CID 6719617) has the molecular formula C36H40F3IN2O7 and a molecular weight of 796.62 g/mol. Its IUPAC name is N-(1-adamantylmethyl)-N-[(1R,5S,6S)-5-(4-formyl-2-iodo-6-methoxyphenoxy)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)cyclohex-3-en-1-yl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(1-adamantylmethyl)-N-[(1R,5S,6S)-5-(4-formyl-2-iodo-6-methoxyphenoxy)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)cyclohex-3-en-1-yl]-4-(trifluoromethyl)benzamide
PubChem CID6719617
Molecular FormulaC36H40F3IN2O7
Molecular Weight796.62 g/mol
Exact Mass796.18
IUPAC NameN-(1-adamantylmethyl)-N-[(1R,5S,6S)-5-(4-formyl-2-iodo-6-methoxyphenoxy)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)cyclohex-3-en-1-yl]-4-(trifluoromethyl)benzamide
SMILESCOc1cc(C=O)cc(I)c1O[C@H]1C=C(C(=O)NCCO)C[C@@H](N(CC23CC4CC(CC(C4)C2)C3)C(=O)c2ccc(C(F)(F)F)cc2)[C@@H]1O
InChIInChI=1S/C36H40F3IN2O7/c1-48-30-12-23(18-44)11-27(40)32(30)49-29-14-25(33(46)41-6-7-43)13-28(31(29)45)42(34(47)24-2-4-26(5-3-24)36(37,38)39)19-35-15-20-8-21(16-35)10-22(9-20)17-35/h2-5,11-12,14,18,20-22,28-29,31,43,45H,6-10,13,15-17,19H2,1H3,(H,41,46)/t20?,21?,22?,28-,29+,31+,35?/m1/s1
InChIKeyKPMRRCSORBPATN-YDAGVACESA-N
XLogP5.41
TPSA125.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500796.62
LogP ≤ 55.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-(1-adamantylmethyl)-N-[(1R,5S,6S)-5-(4-formyl-2-iodo-6-methoxyphenoxy)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)cyclohex-3-en-1-yl]-4-(trifluoromethyl)benzamide 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

N-(cyclohexylmethyl)-N-[(1R,5S,6S)-5-(4-formyl-2-iodo-6-methoxyphenoxy)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)cyclohex-3-en-1-yl]-4-(trifluoromethyl)benzamide
CID 6719527
N-[(2-fluorophenyl)methyl]-N-[5-(4-formyl-2-iodo-6-methoxyphenoxy)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)cyclohex-3-en-1-yl]-4-(trifluoromethyl)benzamide
CID 4131289
5-[1-adamantylmethyl-(2-ethoxyacetyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide
CID 4294983
(3S,4S,5R)-5-[1-adamantylmethyl-(2-cyclopentylacetyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide
CID 6719616
N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohex-3-en-1-yl]-N-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)benzamide
CID 6720984
(3S,4S,5R)-5-[butanoyl(2,2,2-trifluoroethyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide
CID 6719178
5-[acetyl(2-methoxyethyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide
CID 4074338
5-[cyclopropanecarbonyl(cyclopropylmethyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide
CID 4609195
(3S,4S,5R)-5-[(2-cyclopentylacetyl)-(2,2,2-trifluoroethyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide
CID 6719196
N-cyclohexyl-N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohex-3-en-1-yl]-4-(trifluoromethyl)benzamide
CID 4101359
N-(furan-3-ylmethyl)-N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohex-3-en-1-yl]-4-(trifluoromethyl)benzamide
CID 6721464
N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohex-3-en-1-yl]-4-(trifluoromethyl)benzamide
CID 5079121

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantylmethyl)-N-[(1R,5S,6S)-5-(4-formyl-2-iodo-6-methoxyphenoxy)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)cyclohex-3-en-1-yl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-(1-adamantylmethyl)-N-[(1R,5S,6S)-5-(4-formyl-2-iodo-6-methoxyphenoxy)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)cyclohex-3-en-1-yl]-4-(trifluoromethyl)benzamide (CID 6719617) is N-(1-adamantylmethyl)-N-[(1R,5S,6S)-5-(4-formyl-2-iodo-6-methoxyphenoxy)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)cyclohex-3-en-1-yl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-(1-adamantylmethyl)-N-[(1R,5S,6S)-5-(4-formyl-2-iodo-6-methoxyphenoxy)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)cyclohex-3-en-1-yl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-(1-adamantylmethyl)-N-[(1R,5S,6S)-5-(4-formyl-2-iodo-6-methoxyphenoxy)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)cyclohex-3-en-1-yl]-4-(trifluoromethyl)benzamide is COc1cc(C=O)cc(I)c1O[C@H]1C=C(C(=O)NCCO)C[C@@H](N(CC23CC4CC(CC(C4)C2)C3)C(=O)c2ccc(C(F)(F)F)cc2)[C@@H]1O.
What is the InChIKey of N-(1-adamantylmethyl)-N-[(1R,5S,6S)-5-(4-formyl-2-iodo-6-methoxyphenoxy)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)cyclohex-3-en-1-yl]-4-(trifluoromethyl)benzamide?
The InChIKey is KPMRRCSORBPATN-YDAGVACESA-N. The full InChI is InChI=1S/C36H40F3IN2O7/c1-48-30-12-23(18-44)11-27(40)32(30)49-29-14-25(33(46)41-6-7-43)13-28(31(29)45)42(34(47)24-2-4-26(5-3-24)36(37,38)39)19-35-15-20-8-21(16-35)10-22(9-20)17-35/h2-5,11-12,14,18,20-22,28-29,31,43,45H,6-10,13,15-17,19H2,1H3,(H,41,46)/t20?,21?,22?,28-,29+,31+,35?/m1/s1.
What are the key properties of N-(1-adamantylmethyl)-N-[(1R,5S,6S)-5-(4-formyl-2-iodo-6-methoxyphenoxy)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)cyclohex-3-en-1-yl]-4-(trifluoromethyl)benzamide?
N-(1-adamantylmethyl)-N-[(1R,5S,6S)-5-(4-formyl-2-iodo-6-methoxyphenoxy)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)cyclohex-3-en-1-yl]-4-(trifluoromethyl)benzamide has a molecular weight of 796.62 g/mol, XLogP of 5.41, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantylmethyl)-N-[(1R,5S,6S)-5-(4-formyl-2-iodo-6-methoxyphenoxy)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)cyclohex-3-en-1-yl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 6719617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).