N-[(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-trimethylcyclohexyl]-2,2-difluoropropanamide

C35H52F2N2O4 — CID 118102639

IUPACN-[(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-trimethylcyclohexyl]-2,2-difluoropropanamide
SMILESCC(=O)/C=C1/[C@@]2(C)[C@H]3O[C@@]3(C#N)C(=O)C(C)(C)[C@@H]2CC[C@@]1(C)C(C)(C)CC[C@@]1(NC(=O)C(C)(F)F)CCC(C)(C)CC1C
InChIInChI=1S/C35H52F2N2O4/c1-21-19-28(3,4)14-16-34(21,39-27(42)33(11,36)37)17-15-29(5,6)31(9)13-12-23-30(7,8)25(41)35(20-38)26(43-35)32(23,10)24(31)18-22(2)40/h18,21,23,26H,12-17,19H2,1-11H3,(H,39,42)/b24-18+/t21?,23-,26+,31+,32-,34-,35-/m0/s1
InChIKeyMPIATOUZIOQLQK-JVMXHIMUSA-N
MW602.81 g/mol
LogP7.36
Rot. Bonds7

About N-[(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-trimethylcyclohexyl]-2,2-difluoropropanamide

N-[(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-trimethylcyclohexyl]-2,2-difluoropropanamide (PubChem CID 118102639) has the molecular formula C35H52F2N2O4 and a molecular weight of 602.81 g/mol. Its IUPAC name is N-[(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-trimethylcyclohexyl]-2,2-difluoropropanamide.

Molecular Properties

Compound NameN-[(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-trimethylcyclohexyl]-2,2-difluoropropanamide
PubChem CID118102639
Molecular FormulaC35H52F2N2O4
Molecular Weight602.81 g/mol
Exact Mass602.39
IUPAC NameN-[(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-trimethylcyclohexyl]-2,2-difluoropropanamide
SMILESCC(=O)/C=C1/[C@@]2(C)[C@H]3O[C@@]3(C#N)C(=O)C(C)(C)[C@@H]2CC[C@@]1(C)C(C)(C)CC[C@@]1(NC(=O)C(C)(F)F)CCC(C)(C)CC1C
InChIInChI=1S/C35H52F2N2O4/c1-21-19-28(3,4)14-16-34(21,39-27(42)33(11,36)37)17-15-29(5,6)31(9)13-12-23-30(7,8)25(41)35(20-38)26(43-35)32(23,10)24(31)18-22(2)40/h18,21,23,26H,12-17,19H2,1-11H3,(H,39,42)/b24-18+/t21?,23-,26+,31+,32-,34-,35-/m0/s1
InChIKeyMPIATOUZIOQLQK-JVMXHIMUSA-N
XLogP7.36
TPSA99.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.81
LogP ≤ 57.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(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-trimethylcyclohexyl]-2,2-difluoropropanamide?
The IUPAC name of N-[(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-trimethylcyclohexyl]-2,2-difluoropropanamide (CID 118102639) is N-[(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-trimethylcyclohexyl]-2,2-difluoropropanamide.
What is the SMILES notation for N-[(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-trimethylcyclohexyl]-2,2-difluoropropanamide?
The canonical SMILES for N-[(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-trimethylcyclohexyl]-2,2-difluoropropanamide is CC(=O)/C=C1/[C@@]2(C)[C@H]3O[C@@]3(C#N)C(=O)C(C)(C)[C@@H]2CC[C@@]1(C)C(C)(C)CC[C@@]1(NC(=O)C(C)(F)F)CCC(C)(C)CC1C.
What is the InChIKey of N-[(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-trimethylcyclohexyl]-2,2-difluoropropanamide?
The InChIKey is MPIATOUZIOQLQK-JVMXHIMUSA-N. The full InChI is InChI=1S/C35H52F2N2O4/c1-21-19-28(3,4)14-16-34(21,39-27(42)33(11,36)37)17-15-29(5,6)31(9)13-12-23-30(7,8)25(41)35(20-38)26(43-35)32(23,10)24(31)18-22(2)40/h18,21,23,26H,12-17,19H2,1-11H3,(H,39,42)/b24-18+/t21?,23-,26+,31+,32-,34-,35-/m0/s1.
What are the key properties of N-[(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-trimethylcyclohexyl]-2,2-difluoropropanamide?
N-[(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-trimethylcyclohexyl]-2,2-difluoropropanamide has a molecular weight of 602.81 g/mol, XLogP of 7.36, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(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-trimethylcyclohexyl]-2,2-difluoropropanamide is sourced from PubChem (CID 118102639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).