N-[(3S)-1-[(1R,4bR,8S,8aS,10aS)-6-cyano-1,4b,8,10a-tetramethyl-3,7-dioxo-8,8a,9,10-tetrahydro-2H-phenanthren-1-yl]-3,6,6-trimethylnonan-3-yl]-2,2-difluoropropanamide

C34H50F2N2O3 — CID 118963457

IUPACN-[(3S)-1-[(1R,4bR,8S,8aS,10aS)-6-cyano-1,4b,8,10a-tetramethyl-3,7-dioxo-8,8a,9,10-tetrahydro-2H-phenanthren-1-yl]-3,6,6-trimethylnonan-3-yl]-2,2-difluoropropanamide
SMILESCCCC(C)(C)CC[C@@](C)(CC[C@]1(C)CC(=O)C=C2[C@@]3(C)C=C(C#N)C(=O)[C@@H](C)[C@@H]3CC[C@]21C)NC(=O)C(C)(F)F
InChIInChI=1S/C34H50F2N2O3/c1-10-12-29(3,4)14-16-31(6,38-28(41)34(9,35)36)17-15-30(5)20-24(39)18-26-32(7)19-23(21-37)27(40)22(2)25(32)11-13-33(26,30)8/h18-19,22,25H,10-17,20H2,1-9H3,(H,38,41)/t22-,25-,30+,31-,32-,33+/m0/s1
InChIKeyBDMRDNCXZOGWPR-GJPPWQBFSA-N
MW572.78 g/mol
LogP7.90
Rot. Bonds10

About N-[(3S)-1-[(1R,4bR,8S,8aS,10aS)-6-cyano-1,4b,8,10a-tetramethyl-3,7-dioxo-8,8a,9,10-tetrahydro-2H-phenanthren-1-yl]-3,6,6-trimethylnonan-3-yl]-2,2-difluoropropanamide

N-[(3S)-1-[(1R,4bR,8S,8aS,10aS)-6-cyano-1,4b,8,10a-tetramethyl-3,7-dioxo-8,8a,9,10-tetrahydro-2H-phenanthren-1-yl]-3,6,6-trimethylnonan-3-yl]-2,2-difluoropropanamide (PubChem CID 118963457) has the molecular formula C34H50F2N2O3 and a molecular weight of 572.78 g/mol. Its IUPAC name is N-[(3S)-1-[(1R,4bR,8S,8aS,10aS)-6-cyano-1,4b,8,10a-tetramethyl-3,7-dioxo-8,8a,9,10-tetrahydro-2H-phenanthren-1-yl]-3,6,6-trimethylnonan-3-yl]-2,2-difluoropropanamide.

Molecular Properties

Compound NameN-[(3S)-1-[(1R,4bR,8S,8aS,10aS)-6-cyano-1,4b,8,10a-tetramethyl-3,7-dioxo-8,8a,9,10-tetrahydro-2H-phenanthren-1-yl]-3,6,6-trimethylnonan-3-yl]-2,2-difluoropropanamide
PubChem CID118963457
Molecular FormulaC34H50F2N2O3
Molecular Weight572.78 g/mol
Exact Mass572.38
IUPAC NameN-[(3S)-1-[(1R,4bR,8S,8aS,10aS)-6-cyano-1,4b,8,10a-tetramethyl-3,7-dioxo-8,8a,9,10-tetrahydro-2H-phenanthren-1-yl]-3,6,6-trimethylnonan-3-yl]-2,2-difluoropropanamide
SMILESCCCC(C)(C)CC[C@@](C)(CC[C@]1(C)CC(=O)C=C2[C@@]3(C)C=C(C#N)C(=O)[C@@H](C)[C@@H]3CC[C@]21C)NC(=O)C(C)(F)F
InChIInChI=1S/C34H50F2N2O3/c1-10-12-29(3,4)14-16-31(6,38-28(41)34(9,35)36)17-15-30(5)20-24(39)18-26-32(7)19-23(21-37)27(40)22(2)25(32)11-13-33(26,30)8/h18-19,22,25H,10-17,20H2,1-9H3,(H,38,41)/t22-,25-,30+,31-,32-,33+/m0/s1
InChIKeyBDMRDNCXZOGWPR-GJPPWQBFSA-N
XLogP7.90
TPSA87.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.78
LogP ≤ 57.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(3S)-1-[(1R,4bR,8S,8aS,10aS)-6-cyano-1,4b,8,10a-tetramethyl-3,7-dioxo-8,8a,9,10-tetrahydro-2H-phenanthren-1-yl]-3,6,6-trimethylnonan-3-yl]-2,2-difluoropropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[(1R,4bR,8S,8aS,10aS)-6-cyano-1,4b,8,10a-tetramethyl-3,7-dioxo-8,8a,9,10-tetrahydro-2H-phenanthren-1-yl]-3,6,6-trimethylnonan-3-yl]-2,2-difluoropropanamide?
The IUPAC name of N-[(3S)-1-[(1R,4bR,8S,8aS,10aS)-6-cyano-1,4b,8,10a-tetramethyl-3,7-dioxo-8,8a,9,10-tetrahydro-2H-phenanthren-1-yl]-3,6,6-trimethylnonan-3-yl]-2,2-difluoropropanamide (CID 118963457) is N-[(3S)-1-[(1R,4bR,8S,8aS,10aS)-6-cyano-1,4b,8,10a-tetramethyl-3,7-dioxo-8,8a,9,10-tetrahydro-2H-phenanthren-1-yl]-3,6,6-trimethylnonan-3-yl]-2,2-difluoropropanamide.
What is the SMILES notation for N-[(3S)-1-[(1R,4bR,8S,8aS,10aS)-6-cyano-1,4b,8,10a-tetramethyl-3,7-dioxo-8,8a,9,10-tetrahydro-2H-phenanthren-1-yl]-3,6,6-trimethylnonan-3-yl]-2,2-difluoropropanamide?
The canonical SMILES for N-[(3S)-1-[(1R,4bR,8S,8aS,10aS)-6-cyano-1,4b,8,10a-tetramethyl-3,7-dioxo-8,8a,9,10-tetrahydro-2H-phenanthren-1-yl]-3,6,6-trimethylnonan-3-yl]-2,2-difluoropropanamide is CCCC(C)(C)CC[C@@](C)(CC[C@]1(C)CC(=O)C=C2[C@@]3(C)C=C(C#N)C(=O)[C@@H](C)[C@@H]3CC[C@]21C)NC(=O)C(C)(F)F.
What is the InChIKey of N-[(3S)-1-[(1R,4bR,8S,8aS,10aS)-6-cyano-1,4b,8,10a-tetramethyl-3,7-dioxo-8,8a,9,10-tetrahydro-2H-phenanthren-1-yl]-3,6,6-trimethylnonan-3-yl]-2,2-difluoropropanamide?
The InChIKey is BDMRDNCXZOGWPR-GJPPWQBFSA-N. The full InChI is InChI=1S/C34H50F2N2O3/c1-10-12-29(3,4)14-16-31(6,38-28(41)34(9,35)36)17-15-30(5)20-24(39)18-26-32(7)19-23(21-37)27(40)22(2)25(32)11-13-33(26,30)8/h18-19,22,25H,10-17,20H2,1-9H3,(H,38,41)/t22-,25-,30+,31-,32-,33+/m0/s1.
What are the key properties of N-[(3S)-1-[(1R,4bR,8S,8aS,10aS)-6-cyano-1,4b,8,10a-tetramethyl-3,7-dioxo-8,8a,9,10-tetrahydro-2H-phenanthren-1-yl]-3,6,6-trimethylnonan-3-yl]-2,2-difluoropropanamide?
N-[(3S)-1-[(1R,4bR,8S,8aS,10aS)-6-cyano-1,4b,8,10a-tetramethyl-3,7-dioxo-8,8a,9,10-tetrahydro-2H-phenanthren-1-yl]-3,6,6-trimethylnonan-3-yl]-2,2-difluoropropanamide has a molecular weight of 572.78 g/mol, XLogP of 7.90, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-[(1R,4bR,8S,8aS,10aS)-6-cyano-1,4b,8,10a-tetramethyl-3,7-dioxo-8,8a,9,10-tetrahydro-2H-phenanthren-1-yl]-3,6,6-trimethylnonan-3-yl]-2,2-difluoropropanamide is sourced from PubChem (CID 118963457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).