(1S,2S,3R)-1-[3-[(1R,2R,4aR,8aR)-7-cyano-2,5,5,8a-tetramethyl-6-oxo-1-propyl-1,3,4,4a-tetrahydronaphthalen-2-yl]-3-methylbutyl]-2-methyl-3-prop-1-en-2-yl-N-(2,2,2-trifluoroethyl)cyclopentane-1-carboxamide

C35H53F3N2O2 — CID 90278358

IUPAC(1S,2S,3R)-1-[3-[(1R,2R,4aR,8aR)-7-cyano-2,5,5,8a-tetramethyl-6-oxo-1-propyl-1,3,4,4a-tetrahydronaphthalen-2-yl]-3-methylbutyl]-2-methyl-3-prop-1-en-2-yl-N-(2,2,2-trifluoroethyl)cyclopentane-1-carboxamide
SMILESC=C(C)[C@@H]1CC[C@@](CCC(C)(C)[C@]2(C)CC[C@H]3C(C)(C)C(=O)C(C#N)=C[C@]3(C)[C@H]2CCC)(C(=O)NCC(F)(F)F)[C@H]1C
InChIInChI=1S/C35H53F3N2O2/c1-11-12-27-32(9)19-24(20-39)28(41)31(7,8)26(32)14-15-33(27,10)30(5,6)17-18-34(29(42)40-21-35(36,37)38)16-13-25(22(2)3)23(34)4/h19,23,25-27H,2,11-18,21H2,1,3-10H3,(H,40,42)/t23-,25-,26-,27+,32-,33+,34-/m0/s1
InChIKeyDSKAARFYGXNZMW-MXXKOBCMSA-N
MW590.82 g/mol
LogP8.98
Rot. Bonds9

About (1S,2S,3R)-1-[3-[(1R,2R,4aR,8aR)-7-cyano-2,5,5,8a-tetramethyl-6-oxo-1-propyl-1,3,4,4a-tetrahydronaphthalen-2-yl]-3-methylbutyl]-2-methyl-3-prop-1-en-2-yl-N-(2,2,2-trifluoroethyl)cyclopentane-1-carboxamide

(1S,2S,3R)-1-[3-[(1R,2R,4aR,8aR)-7-cyano-2,5,5,8a-tetramethyl-6-oxo-1-propyl-1,3,4,4a-tetrahydronaphthalen-2-yl]-3-methylbutyl]-2-methyl-3-prop-1-en-2-yl-N-(2,2,2-trifluoroethyl)cyclopentane-1-carboxamide (PubChem CID 90278358) has the molecular formula C35H53F3N2O2 and a molecular weight of 590.82 g/mol. Its IUPAC name is (1S,2S,3R)-1-[3-[(1R,2R,4aR,8aR)-7-cyano-2,5,5,8a-tetramethyl-6-oxo-1-propyl-1,3,4,4a-tetrahydronaphthalen-2-yl]-3-methylbutyl]-2-methyl-3-prop-1-en-2-yl-N-(2,2,2-trifluoroethyl)cyclopentane-1-carboxamide.

Molecular Properties

Compound Name(1S,2S,3R)-1-[3-[(1R,2R,4aR,8aR)-7-cyano-2,5,5,8a-tetramethyl-6-oxo-1-propyl-1,3,4,4a-tetrahydronaphthalen-2-yl]-3-methylbutyl]-2-methyl-3-prop-1-en-2-yl-N-(2,2,2-trifluoroethyl)cyclopentane-1-carboxamide
PubChem CID90278358
Molecular FormulaC35H53F3N2O2
Molecular Weight590.82 g/mol
Exact Mass590.41
IUPAC Name(1S,2S,3R)-1-[3-[(1R,2R,4aR,8aR)-7-cyano-2,5,5,8a-tetramethyl-6-oxo-1-propyl-1,3,4,4a-tetrahydronaphthalen-2-yl]-3-methylbutyl]-2-methyl-3-prop-1-en-2-yl-N-(2,2,2-trifluoroethyl)cyclopentane-1-carboxamide
SMILESC=C(C)[C@@H]1CC[C@@](CCC(C)(C)[C@]2(C)CC[C@H]3C(C)(C)C(=O)C(C#N)=C[C@]3(C)[C@H]2CCC)(C(=O)NCC(F)(F)F)[C@H]1C
InChIInChI=1S/C35H53F3N2O2/c1-11-12-27-32(9)19-24(20-39)28(41)31(7,8)26(32)14-15-33(27,10)30(5,6)17-18-34(29(42)40-21-35(36,37)38)16-13-25(22(2)3)23(34)4/h19,23,25-27H,2,11-18,21H2,1,3-10H3,(H,40,42)/t23-,25-,26-,27+,32-,33+,34-/m0/s1
InChIKeyDSKAARFYGXNZMW-MXXKOBCMSA-N
XLogP8.98
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.82
LogP ≤ 58.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,2S,3R)-1-[3-[(1R,2R,4aR,8aR)-7-cyano-2,5,5,8a-tetramethyl-6-oxo-1-propyl-1,3,4,4a-tetrahydronaphthalen-2-yl]-3-methylbutyl]-2-methyl-3-prop-1-en-2-yl-N-(2,2,2-trifluoroethyl)cyclopentane-1-carboxamide 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-[(5S)-2-[(1R,2R,4aR,8aR)-7-cyano-2,5,5,8a-tetramethyl-6-oxo-1-(2-oxopropyl)-1,3,4,4a-tetrahydronaphthalen-2-yl]-2,5,8,8-tetramethylundecan-5-yl]methanesulfonamide
CID 118296864
(1R,3aS,5aR,5bR,11aR,11bR)-10-cyano-N-(2,2-difluoroethyl)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,11b,12,13,13a,13b-dodecahydro-1H-cyclopenta[a]chrysene-3a-carboxamide
CID 89064812
(4aR,7R,8R,8aR)-4,4,7,8a-tetramethyl-3-oxo-8-(2-oxopropyl)-7-[(5S)-2,5,8,8-tetramethyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)undecan-2-yl]-4a,5,6,8-tetrahydronaphthalene-2-carbonitrile
CID 90249267
(1R,3aS,5aR,5bR,7aR,11aR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,11b,12,13,13a,13b-dodecahydro-1H-cyclopenta[a]chrysene-3a,10-dicarbonitrile
CID 67288224
(5aR,11aR)-10-cyano-N-(2,2-difluoroethyl)-1,5a,5b,8,8,11a-hexamethyl-9-oxo-2,3,4,5,6,7,7a,11b,12,13,13a,13b-dodecahydro-1H-cyclopenta[a]chrysene-3a-carboxamide;prop-1-ene
CID 143987157
2,2,2-trifluoroethyl (4R,6aR,6aR,6bR,8aR,12aR,14R)-11-cyano-14-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,3,4,4a,5,6,6a,7,8,8a,13,14,14a,14b-tetradecahydropicene-4-carboxylate
CID 46183248
(1S)-1-[3-[(1aR,3aR,6S,7E,7aS,7bR)-1a-cyano-3,3,6,7a-tetramethyl-2-oxo-7-(2-oxopropylidene)-3a,4,5,7b-tetrahydronaphtho[1,2-b]oxiren-6-yl]-3-methylbutyl]-2,4,4-trimethyl-N-(2,2,2-trifluoroethyl)cyclohexane-1-carboxamide
CID 118102601
(4aS,7R,8aS,10aR)-1,1,4a,8a-tetramethyl-2,6-dioxo-7-propyl-8,9,10,10a-tetrahydro-7H-phenanthrene-3-carbonitrile
CID 71215573
methyl (E,4S)-4-[3-[(1Z,2S,4aR,8aS)-7-cyano-2,5,5,8a-tetramethyl-6-oxo-1-(2-oxopropylidene)-4,4a-dihydro-3H-naphthalen-2-yl]-3-methylbutyl]-4,7,7-trimethyldec-2-enoate
CID 126683459
(1R,6S)-1-[3-[(1R,2R,4aR,8aR)-2,5,5,8a-tetramethyl-6-oxo-1-propyl-1,3,4,4a,7,8-hexahydronaphthalen-2-yl]-3-methylbutyl]-4,6-dimethylcyclohex-3-ene-1-carbaldehyde
CID 89337034
(1S,5S,8S,13S,14R,17S)-5,9,9,13,20,20-hexamethyl-10,16,23-trioxo-24-(2,2,2-trifluoroethyl)-24-azahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-11-ene-11-carbonitrile
CID 166958942
3-[(1R)-1-[3-[(1Z,2S,4aR,8aS)-7-cyano-2,5,5,8a-tetramethyl-6-oxo-1-(2-oxopropylidene)-4,4a-dihydro-3H-naphthalen-2-yl]-3-methylbutyl]-2,4,4-trimethylcyclohexyl]-N-phenylpropanamide
CID 130426511

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R)-1-[3-[(1R,2R,4aR,8aR)-7-cyano-2,5,5,8a-tetramethyl-6-oxo-1-propyl-1,3,4,4a-tetrahydronaphthalen-2-yl]-3-methylbutyl]-2-methyl-3-prop-1-en-2-yl-N-(2,2,2-trifluoroethyl)cyclopentane-1-carboxamide?
The IUPAC name of (1S,2S,3R)-1-[3-[(1R,2R,4aR,8aR)-7-cyano-2,5,5,8a-tetramethyl-6-oxo-1-propyl-1,3,4,4a-tetrahydronaphthalen-2-yl]-3-methylbutyl]-2-methyl-3-prop-1-en-2-yl-N-(2,2,2-trifluoroethyl)cyclopentane-1-carboxamide (CID 90278358) is (1S,2S,3R)-1-[3-[(1R,2R,4aR,8aR)-7-cyano-2,5,5,8a-tetramethyl-6-oxo-1-propyl-1,3,4,4a-tetrahydronaphthalen-2-yl]-3-methylbutyl]-2-methyl-3-prop-1-en-2-yl-N-(2,2,2-trifluoroethyl)cyclopentane-1-carboxamide.
What is the SMILES notation for (1S,2S,3R)-1-[3-[(1R,2R,4aR,8aR)-7-cyano-2,5,5,8a-tetramethyl-6-oxo-1-propyl-1,3,4,4a-tetrahydronaphthalen-2-yl]-3-methylbutyl]-2-methyl-3-prop-1-en-2-yl-N-(2,2,2-trifluoroethyl)cyclopentane-1-carboxamide?
The canonical SMILES for (1S,2S,3R)-1-[3-[(1R,2R,4aR,8aR)-7-cyano-2,5,5,8a-tetramethyl-6-oxo-1-propyl-1,3,4,4a-tetrahydronaphthalen-2-yl]-3-methylbutyl]-2-methyl-3-prop-1-en-2-yl-N-(2,2,2-trifluoroethyl)cyclopentane-1-carboxamide is C=C(C)[C@@H]1CC[C@@](CCC(C)(C)[C@]2(C)CC[C@H]3C(C)(C)C(=O)C(C#N)=C[C@]3(C)[C@H]2CCC)(C(=O)NCC(F)(F)F)[C@H]1C.
What is the InChIKey of (1S,2S,3R)-1-[3-[(1R,2R,4aR,8aR)-7-cyano-2,5,5,8a-tetramethyl-6-oxo-1-propyl-1,3,4,4a-tetrahydronaphthalen-2-yl]-3-methylbutyl]-2-methyl-3-prop-1-en-2-yl-N-(2,2,2-trifluoroethyl)cyclopentane-1-carboxamide?
The InChIKey is DSKAARFYGXNZMW-MXXKOBCMSA-N. The full InChI is InChI=1S/C35H53F3N2O2/c1-11-12-27-32(9)19-24(20-39)28(41)31(7,8)26(32)14-15-33(27,10)30(5,6)17-18-34(29(42)40-21-35(36,37)38)16-13-25(22(2)3)23(34)4/h19,23,25-27H,2,11-18,21H2,1,3-10H3,(H,40,42)/t23-,25-,26-,27+,32-,33+,34-/m0/s1.
What are the key properties of (1S,2S,3R)-1-[3-[(1R,2R,4aR,8aR)-7-cyano-2,5,5,8a-tetramethyl-6-oxo-1-propyl-1,3,4,4a-tetrahydronaphthalen-2-yl]-3-methylbutyl]-2-methyl-3-prop-1-en-2-yl-N-(2,2,2-trifluoroethyl)cyclopentane-1-carboxamide?
(1S,2S,3R)-1-[3-[(1R,2R,4aR,8aR)-7-cyano-2,5,5,8a-tetramethyl-6-oxo-1-propyl-1,3,4,4a-tetrahydronaphthalen-2-yl]-3-methylbutyl]-2-methyl-3-prop-1-en-2-yl-N-(2,2,2-trifluoroethyl)cyclopentane-1-carboxamide has a molecular weight of 590.82 g/mol, XLogP of 8.98, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R)-1-[3-[(1R,2R,4aR,8aR)-7-cyano-2,5,5,8a-tetramethyl-6-oxo-1-propyl-1,3,4,4a-tetrahydronaphthalen-2-yl]-3-methylbutyl]-2-methyl-3-prop-1-en-2-yl-N-(2,2,2-trifluoroethyl)cyclopentane-1-carboxamide is sourced from PubChem (CID 90278358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).