(1S,7aS)-4,7a-dimethyl-5-[(1R)-1-methyl-4-oxo-2-prop-1-en-2-ylcyclohex-2-en-1-yl]-N-[4-(trifluoromethyl)phenyl]-1,2,3,3a,4,5,6,7-octahydroindene-1-carboxamide

C29H36F3NO2 — CID 162578788

IUPAC(1S,7aS)-4,7a-dimethyl-5-[(1R)-1-methyl-4-oxo-2-prop-1-en-2-ylcyclohex-2-en-1-yl]-N-[4-(trifluoromethyl)phenyl]-1,2,3,3a,4,5,6,7-octahydroindene-1-carboxamide
SMILESC=C(C)C1=CC(=O)CC[C@]1(C)C1CC[C@@]2(C)C(CC[C@@H]2C(=O)Nc2ccc(C(F)(F)F)cc2)C1C
InChIInChI=1S/C29H36F3NO2/c1-17(2)25-16-21(34)12-14-28(25,5)23-13-15-27(4)22(18(23)3)10-11-24(27)26(35)33-20-8-6-19(7-9-20)29(30,31)32/h6-9,16,18,22-24H,1,10-15H2,2-5H3,(H,33,35)/t18?,22?,23?,24-,27+,28-/m1/s1
InChIKeyKLJWOCWVNJRCLS-PWYJMLGSSA-N
MW487.61 g/mol
LogP7.59
Rot. Bonds4

About (1S,7aS)-4,7a-dimethyl-5-[(1R)-1-methyl-4-oxo-2-prop-1-en-2-ylcyclohex-2-en-1-yl]-N-[4-(trifluoromethyl)phenyl]-1,2,3,3a,4,5,6,7-octahydroindene-1-carboxamide

(1S,7aS)-4,7a-dimethyl-5-[(1R)-1-methyl-4-oxo-2-prop-1-en-2-ylcyclohex-2-en-1-yl]-N-[4-(trifluoromethyl)phenyl]-1,2,3,3a,4,5,6,7-octahydroindene-1-carboxamide (PubChem CID 162578788) has the molecular formula C29H36F3NO2 and a molecular weight of 487.61 g/mol. Its IUPAC name is (1S,7aS)-4,7a-dimethyl-5-[(1R)-1-methyl-4-oxo-2-prop-1-en-2-ylcyclohex-2-en-1-yl]-N-[4-(trifluoromethyl)phenyl]-1,2,3,3a,4,5,6,7-octahydroindene-1-carboxamide.

Molecular Properties

Compound Name(1S,7aS)-4,7a-dimethyl-5-[(1R)-1-methyl-4-oxo-2-prop-1-en-2-ylcyclohex-2-en-1-yl]-N-[4-(trifluoromethyl)phenyl]-1,2,3,3a,4,5,6,7-octahydroindene-1-carboxamide
PubChem CID162578788
Molecular FormulaC29H36F3NO2
Molecular Weight487.61 g/mol
Exact Mass487.27
IUPAC Name(1S,7aS)-4,7a-dimethyl-5-[(1R)-1-methyl-4-oxo-2-prop-1-en-2-ylcyclohex-2-en-1-yl]-N-[4-(trifluoromethyl)phenyl]-1,2,3,3a,4,5,6,7-octahydroindene-1-carboxamide
SMILESC=C(C)C1=CC(=O)CC[C@]1(C)C1CC[C@@]2(C)C(CC[C@@H]2C(=O)Nc2ccc(C(F)(F)F)cc2)C1C
InChIInChI=1S/C29H36F3NO2/c1-17(2)25-16-21(34)12-14-28(25,5)23-13-15-27(4)22(18(23)3)10-11-24(27)26(35)33-20-8-6-19(7-9-20)29(30,31)32/h6-9,16,18,22-24H,1,10-15H2,2-5H3,(H,33,35)/t18?,22?,23?,24-,27+,28-/m1/s1
InChIKeyKLJWOCWVNJRCLS-PWYJMLGSSA-N
XLogP7.59
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.61
LogP ≤ 57.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1S,7aS)-4,7a-dimethyl-5-[(1R)-1-methyl-4-oxo-2-prop-1-en-2-ylcyclohex-2-en-1-yl]-N-[4-(trifluoromethyl)phenyl]-1,2,3,3a,4,5,6,7-octahydroindene-1-carboxamide with MolForge

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Related Compounds

(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-N-[4-(trifluoromethyl)phenyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide
CID 68973403
(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-N-[4-(trifluoromethyl)phenyl]spiro[2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-6,1'-cyclopropane]-17-carboxamide
CID 69026079
(6S,10R,13S,17S)-6-ethyl-10,13-dimethyl-3-oxo-N-[4-(trifluoromethyl)phenyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide
CID 10277929
(8S,9S,10R,13S,14S,17S)-6-(hydroxymethyl)-10,13-dimethyl-3-oxo-N-[4-(trifluoromethyl)phenyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide
CID 68972999
N-[2,5-bis(trifluoromethyl)phenyl]-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridine-1-carboxamide
CID 85110571
(8S,9S,10R,13S,14S)-N-[3-methoxy-5-(trifluoromethyl)phenyl]-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide
CID 154065769
(9aR,11aS)-N-[2,5-bis(trifluoromethyl)phenyl]-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide
CID 171036814
N-(3-tert-butylphenyl)-6,11-dimethyl-14-oxo-17-azatetracyclo[8.8.0.02,6.011,16]octadec-15-ene-5-carboxamide
CID 145393520
(1S,9aR,11aS)-N-(2-tert-butyl-5-methylphenyl)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridine-1-carboxamide;(1S,9aR,11aS)-N-(2,5-ditert-butylphenyl)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridine-1-carboxamide
CID 158677047
(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-N-(2,2,2-trifluoroethyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide
CID 67744635
N-[2,5-bis(trifluoromethyl)phenyl]-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]chromene-1-carboxamide
CID 19601026
(8S,9S,10R,13S,17R)-10,13-dimethyl-17-prop-1-en-2-yl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 126756192

Frequently Asked Questions

What is the IUPAC name of (1S,7aS)-4,7a-dimethyl-5-[(1R)-1-methyl-4-oxo-2-prop-1-en-2-ylcyclohex-2-en-1-yl]-N-[4-(trifluoromethyl)phenyl]-1,2,3,3a,4,5,6,7-octahydroindene-1-carboxamide?
The IUPAC name of (1S,7aS)-4,7a-dimethyl-5-[(1R)-1-methyl-4-oxo-2-prop-1-en-2-ylcyclohex-2-en-1-yl]-N-[4-(trifluoromethyl)phenyl]-1,2,3,3a,4,5,6,7-octahydroindene-1-carboxamide (CID 162578788) is (1S,7aS)-4,7a-dimethyl-5-[(1R)-1-methyl-4-oxo-2-prop-1-en-2-ylcyclohex-2-en-1-yl]-N-[4-(trifluoromethyl)phenyl]-1,2,3,3a,4,5,6,7-octahydroindene-1-carboxamide.
What is the SMILES notation for (1S,7aS)-4,7a-dimethyl-5-[(1R)-1-methyl-4-oxo-2-prop-1-en-2-ylcyclohex-2-en-1-yl]-N-[4-(trifluoromethyl)phenyl]-1,2,3,3a,4,5,6,7-octahydroindene-1-carboxamide?
The canonical SMILES for (1S,7aS)-4,7a-dimethyl-5-[(1R)-1-methyl-4-oxo-2-prop-1-en-2-ylcyclohex-2-en-1-yl]-N-[4-(trifluoromethyl)phenyl]-1,2,3,3a,4,5,6,7-octahydroindene-1-carboxamide is C=C(C)C1=CC(=O)CC[C@]1(C)C1CC[C@@]2(C)C(CC[C@@H]2C(=O)Nc2ccc(C(F)(F)F)cc2)C1C.
What is the InChIKey of (1S,7aS)-4,7a-dimethyl-5-[(1R)-1-methyl-4-oxo-2-prop-1-en-2-ylcyclohex-2-en-1-yl]-N-[4-(trifluoromethyl)phenyl]-1,2,3,3a,4,5,6,7-octahydroindene-1-carboxamide?
The InChIKey is KLJWOCWVNJRCLS-PWYJMLGSSA-N. The full InChI is InChI=1S/C29H36F3NO2/c1-17(2)25-16-21(34)12-14-28(25,5)23-13-15-27(4)22(18(23)3)10-11-24(27)26(35)33-20-8-6-19(7-9-20)29(30,31)32/h6-9,16,18,22-24H,1,10-15H2,2-5H3,(H,33,35)/t18?,22?,23?,24-,27+,28-/m1/s1.
What are the key properties of (1S,7aS)-4,7a-dimethyl-5-[(1R)-1-methyl-4-oxo-2-prop-1-en-2-ylcyclohex-2-en-1-yl]-N-[4-(trifluoromethyl)phenyl]-1,2,3,3a,4,5,6,7-octahydroindene-1-carboxamide?
(1S,7aS)-4,7a-dimethyl-5-[(1R)-1-methyl-4-oxo-2-prop-1-en-2-ylcyclohex-2-en-1-yl]-N-[4-(trifluoromethyl)phenyl]-1,2,3,3a,4,5,6,7-octahydroindene-1-carboxamide has a molecular weight of 487.61 g/mol, XLogP of 7.59, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7aS)-4,7a-dimethyl-5-[(1R)-1-methyl-4-oxo-2-prop-1-en-2-ylcyclohex-2-en-1-yl]-N-[4-(trifluoromethyl)phenyl]-1,2,3,3a,4,5,6,7-octahydroindene-1-carboxamide is sourced from PubChem (CID 162578788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).