N-[2,5-bis(trifluoromethyl)phenyl]-3a,7-dimethyl-7-[(Z)-3-(methylamino)-3-oxoprop-1-enyl]-1,2,3,4,5,6,6a,8,9,10,10a,10b-dodecahydrobenzo[e]azulene-3-carboxamide

C29H36F6N2O2 — CID 142266532

About N-[2,5-bis(trifluoromethyl)phenyl]-3a,7-dimethyl-7-[(Z)-3-(methylamino)-3-oxoprop-1-enyl]-1,2,3,4,5,6,6a,8,9,10,10a,10b-dodecahydrobenzo[e]azulene-3-carboxamide

N-[2,5-bis(trifluoromethyl)phenyl]-3a,7-dimethyl-7-[(Z)-3-(methylamino)-3-oxoprop-1-enyl]-1,2,3,4,5,6,6a,8,9,10,10a,10b-dodecahydrobenzo[e]azulene-3-carboxamide (PubChem CID 142266532) has the molecular formula C29H36F6N2O2 and a molecular weight of 558.61 g/mol. Its IUPAC name is N-[2,5-bis(trifluoromethyl)phenyl]-3a,7-dimethyl-7-[(Z)-3-(methylamino)-3-oxoprop-1-enyl]-1,2,3,4,5,6,6a,8,9,10,10a,10b-dodecahydrobenzo[e]azulene-3-carboxamide.

Molecular Properties

• Compound Name: N-[2,5-bis(trifluoromethyl)phenyl]-3a,7-dimethyl-7-[(Z)-3-(methylamino)-3-oxoprop-1-enyl]-1,2,3,4,5,6,6a,8,9,10,10a,10b-dodecahydrobenzo[e]azulene-3-carboxamide
• PubChem CID: 142266532
• Molecular Formula: C29H36F6N2O2
• Molecular Weight: 558.61 g/mol
• Exact Mass: 558.27
• IUPAC Name: N-[2,5-bis(trifluoromethyl)phenyl]-3a,7-dimethyl-7-[(Z)-3-(methylamino)-3-oxoprop-1-enyl]-1,2,3,4,5,6,6a,8,9,10,10a,10b-dodecahydrobenzo[e]azulene-3-carboxamide
• SMILES: CNC(=O)/C=C\C1(C)CCCC2C1CCCC1(C)C(C(=O)Nc3cc(C(F)(F)F)ccc3C(F)(F)F)CCC21
• InChI: InChI=1S/C29H36F6N2O2/c1-26(15-12-24(38)36-3)13-4-6-18-19(26)7-5-14-27(2)20(18)10-11-22(27)25(39)37-23-16-17(28(30,31)32)8-9-21(23)29(33,34)35/h8-9,12,15-16,18-20,22H,4-7,10-11,13-14H2,1-3H3,(H,36,38)(H,37,39)/b15-12-
• InChIKey: WEOGSOMJEQFZJB-QINSGFPZSA-N
• XLogP: 7.60
• TPSA: 58.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.61
LogP ≤ 5	7.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2,5-bis(trifluoromethyl)phenyl]-3a,7-dimethyl-7-[(Z)-3-(methylamino)-3-oxoprop-1-enyl]-1,2,3,4,5,6,6a,8,9,10,10a,10b-dodecahydrobenzo[e]azulene-3-carboxamide?

The IUPAC name of N-[2,5-bis(trifluoromethyl)phenyl]-3a,7-dimethyl-7-[(Z)-3-(methylamino)-3-oxoprop-1-enyl]-1,2,3,4,5,6,6a,8,9,10,10a,10b-dodecahydrobenzo[e]azulene-3-carboxamide (CID 142266532) is N-[2,5-bis(trifluoromethyl)phenyl]-3a,7-dimethyl-7-[(Z)-3-(methylamino)-3-oxoprop-1-enyl]-1,2,3,4,5,6,6a,8,9,10,10a,10b-dodecahydrobenzo[e]azulene-3-carboxamide.

What is the SMILES notation for N-[2,5-bis(trifluoromethyl)phenyl]-3a,7-dimethyl-7-[(Z)-3-(methylamino)-3-oxoprop-1-enyl]-1,2,3,4,5,6,6a,8,9,10,10a,10b-dodecahydrobenzo[e]azulene-3-carboxamide?

The canonical SMILES for N-[2,5-bis(trifluoromethyl)phenyl]-3a,7-dimethyl-7-[(Z)-3-(methylamino)-3-oxoprop-1-enyl]-1,2,3,4,5,6,6a,8,9,10,10a,10b-dodecahydrobenzo[e]azulene-3-carboxamide is CNC(=O)/C=C\C1(C)CCCC2C1CCCC1(C)C(C(=O)Nc3cc(C(F)(F)F)ccc3C(F)(F)F)CCC21.

What is the InChIKey of N-[2,5-bis(trifluoromethyl)phenyl]-3a,7-dimethyl-7-[(Z)-3-(methylamino)-3-oxoprop-1-enyl]-1,2,3,4,5,6,6a,8,9,10,10a,10b-dodecahydrobenzo[e]azulene-3-carboxamide?

The InChIKey is WEOGSOMJEQFZJB-QINSGFPZSA-N. The full InChI is InChI=1S/C29H36F6N2O2/c1-26(15-12-24(38)36-3)13-4-6-18-19(26)7-5-14-27(2)20(18)10-11-22(27)25(39)37-23-16-17(28(30,31)32)8-9-21(23)29(33,34)35/h8-9,12,15-16,18-20,22H,4-7,10-11,13-14H2,1-3H3,(H,36,38)(H,37,39)/b15-12-.

What are the key properties of N-[2,5-bis(trifluoromethyl)phenyl]-3a,7-dimethyl-7-[(Z)-3-(methylamino)-3-oxoprop-1-enyl]-1,2,3,4,5,6,6a,8,9,10,10a,10b-dodecahydrobenzo[e]azulene-3-carboxamide?

N-[2,5-bis(trifluoromethyl)phenyl]-3a,7-dimethyl-7-[(Z)-3-(methylamino)-3-oxoprop-1-enyl]-1,2,3,4,5,6,6a,8,9,10,10a,10b-dodecahydrobenzo[e]azulene-3-carboxamide has a molecular weight of 558.61 g/mol, XLogP of 7.60, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2,5-bis(trifluoromethyl)phenyl]-3a,7-dimethyl-7-[(Z)-3-(methylamino)-3-oxoprop-1-enyl]-1,2,3,4,5,6,6a,8,9,10,10a,10b-dodecahydrobenzo[e]azulene-3-carboxamide is sourced from PubChem (CID 142266532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).