(1S)-1-[3-[(1aR,3aR,6R,7S,7aR,7bR)-1a-cyano-3,3,6,7a-tetramethyl-2-oxo-7-(2-oxopropyl)-4,5,7,7b-tetrahydro-3aH-naphtho[1,2-b]oxiren-6-yl]-3-methylbutyl]-2,4,4-trimethyl-N-(2,2,2-trifluoroethyl)cyclohexane-1-carboxamide

C35H53F3N2O4 — CID 126513809

IUPAC(1S)-1-[3-[(1aR,3aR,6R,7S,7aR,7bR)-1a-cyano-3,3,6,7a-tetramethyl-2-oxo-7-(2-oxopropyl)-4,5,7,7b-tetrahydro-3aH-naphtho[1,2-b]oxiren-6-yl]-3-methylbutyl]-2,4,4-trimethyl-N-(2,2,2-trifluoroethyl)cyclohexane-1-carboxamide
SMILESCC(=O)C[C@@H]1[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(C(=O)NCC(F)(F)F)CCC(C)(C)CC1C
InChIInChI=1S/C35H53F3N2O4/c1-21-18-28(3,4)13-15-33(21,27(43)40-20-35(36,37)38)16-14-29(5,6)31(9)12-11-23-30(7,8)25(42)34(19-39)26(44-34)32(23,10)24(31)17-22(2)41/h21,23-24,26H,11-18,20H2,1-10H3,(H,40,43)/t21?,23-,24-,26+,31+,32-,33-,34-/m0/s1
InChIKeyKAWXWYYOVRIPSN-SHTVALRYSA-N
MW622.81 g/mol
LogP7.59
Rot. Bonds8

About (1S)-1-[3-[(1aR,3aR,6R,7S,7aR,7bR)-1a-cyano-3,3,6,7a-tetramethyl-2-oxo-7-(2-oxopropyl)-4,5,7,7b-tetrahydro-3aH-naphtho[1,2-b]oxiren-6-yl]-3-methylbutyl]-2,4,4-trimethyl-N-(2,2,2-trifluoroethyl)cyclohexane-1-carboxamide

(1S)-1-[3-[(1aR,3aR,6R,7S,7aR,7bR)-1a-cyano-3,3,6,7a-tetramethyl-2-oxo-7-(2-oxopropyl)-4,5,7,7b-tetrahydro-3aH-naphtho[1,2-b]oxiren-6-yl]-3-methylbutyl]-2,4,4-trimethyl-N-(2,2,2-trifluoroethyl)cyclohexane-1-carboxamide (PubChem CID 126513809) has the molecular formula C35H53F3N2O4 and a molecular weight of 622.81 g/mol. Its IUPAC name is (1S)-1-[3-[(1aR,3aR,6R,7S,7aR,7bR)-1a-cyano-3,3,6,7a-tetramethyl-2-oxo-7-(2-oxopropyl)-4,5,7,7b-tetrahydro-3aH-naphtho[1,2-b]oxiren-6-yl]-3-methylbutyl]-2,4,4-trimethyl-N-(2,2,2-trifluoroethyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name(1S)-1-[3-[(1aR,3aR,6R,7S,7aR,7bR)-1a-cyano-3,3,6,7a-tetramethyl-2-oxo-7-(2-oxopropyl)-4,5,7,7b-tetrahydro-3aH-naphtho[1,2-b]oxiren-6-yl]-3-methylbutyl]-2,4,4-trimethyl-N-(2,2,2-trifluoroethyl)cyclohexane-1-carboxamide
PubChem CID126513809
Molecular FormulaC35H53F3N2O4
Molecular Weight622.81 g/mol
Exact Mass622.40
IUPAC Name(1S)-1-[3-[(1aR,3aR,6R,7S,7aR,7bR)-1a-cyano-3,3,6,7a-tetramethyl-2-oxo-7-(2-oxopropyl)-4,5,7,7b-tetrahydro-3aH-naphtho[1,2-b]oxiren-6-yl]-3-methylbutyl]-2,4,4-trimethyl-N-(2,2,2-trifluoroethyl)cyclohexane-1-carboxamide
SMILESCC(=O)C[C@@H]1[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(C(=O)NCC(F)(F)F)CCC(C)(C)CC1C
InChIInChI=1S/C35H53F3N2O4/c1-21-18-28(3,4)13-15-33(21,27(43)40-20-35(36,37)38)16-14-29(5,6)31(9)12-11-23-30(7,8)25(42)34(19-39)26(44-34)32(23,10)24(31)17-22(2)41/h21,23-24,26H,11-18,20H2,1-10H3,(H,40,43)/t21?,23-,24-,26+,31+,32-,33-,34-/m0/s1
InChIKeyKAWXWYYOVRIPSN-SHTVALRYSA-N
XLogP7.59
TPSA99.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.81
LogP ≤ 57.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S)-1-[3-[(1aR,3aR,6R,7S,7aR,7bR)-1a-cyano-3,3,6,7a-tetramethyl-2-oxo-7-(2-oxopropyl)-4,5,7,7b-tetrahydro-3aH-naphtho[1,2-b]oxiren-6-yl]-3-methylbutyl]-2,4,4-trimethyl-N-(2,2,2-trifluoroethyl)cyclohexane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[3-[(1aR,3aR,6R,7S,7aR,7bR)-1a-cyano-3,3,6,7a-tetramethyl-2-oxo-7-(2-oxopropyl)-4,5,7,7b-tetrahydro-3aH-naphtho[1,2-b]oxiren-6-yl]-3-methylbutyl]-2,4,4-trimethyl-N-(2,2,2-trifluoroethyl)cyclohexane-1-carboxamide?
The IUPAC name of (1S)-1-[3-[(1aR,3aR,6R,7S,7aR,7bR)-1a-cyano-3,3,6,7a-tetramethyl-2-oxo-7-(2-oxopropyl)-4,5,7,7b-tetrahydro-3aH-naphtho[1,2-b]oxiren-6-yl]-3-methylbutyl]-2,4,4-trimethyl-N-(2,2,2-trifluoroethyl)cyclohexane-1-carboxamide (CID 126513809) is (1S)-1-[3-[(1aR,3aR,6R,7S,7aR,7bR)-1a-cyano-3,3,6,7a-tetramethyl-2-oxo-7-(2-oxopropyl)-4,5,7,7b-tetrahydro-3aH-naphtho[1,2-b]oxiren-6-yl]-3-methylbutyl]-2,4,4-trimethyl-N-(2,2,2-trifluoroethyl)cyclohexane-1-carboxamide.
What is the SMILES notation for (1S)-1-[3-[(1aR,3aR,6R,7S,7aR,7bR)-1a-cyano-3,3,6,7a-tetramethyl-2-oxo-7-(2-oxopropyl)-4,5,7,7b-tetrahydro-3aH-naphtho[1,2-b]oxiren-6-yl]-3-methylbutyl]-2,4,4-trimethyl-N-(2,2,2-trifluoroethyl)cyclohexane-1-carboxamide?
The canonical SMILES for (1S)-1-[3-[(1aR,3aR,6R,7S,7aR,7bR)-1a-cyano-3,3,6,7a-tetramethyl-2-oxo-7-(2-oxopropyl)-4,5,7,7b-tetrahydro-3aH-naphtho[1,2-b]oxiren-6-yl]-3-methylbutyl]-2,4,4-trimethyl-N-(2,2,2-trifluoroethyl)cyclohexane-1-carboxamide is CC(=O)C[C@@H]1[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(C(=O)NCC(F)(F)F)CCC(C)(C)CC1C.
What is the InChIKey of (1S)-1-[3-[(1aR,3aR,6R,7S,7aR,7bR)-1a-cyano-3,3,6,7a-tetramethyl-2-oxo-7-(2-oxopropyl)-4,5,7,7b-tetrahydro-3aH-naphtho[1,2-b]oxiren-6-yl]-3-methylbutyl]-2,4,4-trimethyl-N-(2,2,2-trifluoroethyl)cyclohexane-1-carboxamide?
The InChIKey is KAWXWYYOVRIPSN-SHTVALRYSA-N. The full InChI is InChI=1S/C35H53F3N2O4/c1-21-18-28(3,4)13-15-33(21,27(43)40-20-35(36,37)38)16-14-29(5,6)31(9)12-11-23-30(7,8)25(42)34(19-39)26(44-34)32(23,10)24(31)17-22(2)41/h21,23-24,26H,11-18,20H2,1-10H3,(H,40,43)/t21?,23-,24-,26+,31+,32-,33-,34-/m0/s1.
What are the key properties of (1S)-1-[3-[(1aR,3aR,6R,7S,7aR,7bR)-1a-cyano-3,3,6,7a-tetramethyl-2-oxo-7-(2-oxopropyl)-4,5,7,7b-tetrahydro-3aH-naphtho[1,2-b]oxiren-6-yl]-3-methylbutyl]-2,4,4-trimethyl-N-(2,2,2-trifluoroethyl)cyclohexane-1-carboxamide?
(1S)-1-[3-[(1aR,3aR,6R,7S,7aR,7bR)-1a-cyano-3,3,6,7a-tetramethyl-2-oxo-7-(2-oxopropyl)-4,5,7,7b-tetrahydro-3aH-naphtho[1,2-b]oxiren-6-yl]-3-methylbutyl]-2,4,4-trimethyl-N-(2,2,2-trifluoroethyl)cyclohexane-1-carboxamide has a molecular weight of 622.81 g/mol, XLogP of 7.59, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[3-[(1aR,3aR,6R,7S,7aR,7bR)-1a-cyano-3,3,6,7a-tetramethyl-2-oxo-7-(2-oxopropyl)-4,5,7,7b-tetrahydro-3aH-naphtho[1,2-b]oxiren-6-yl]-3-methylbutyl]-2,4,4-trimethyl-N-(2,2,2-trifluoroethyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 126513809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).