N-[[6-[8-(4-ethyl-4H-azepin-2-yl)-3,9-dimethyl-5-pent-1-ynyl-8,9-dihydro-7H-benzo[7]annulen-6-yl]-2,3-dihydropyridin-3-yl]methyl]-1,1,1-trifluoropropan-2-amine

C35H42F3N3 — CID 91341984

IUPACN-[[6-[8-(4-ethyl-4H-azepin-2-yl)-3,9-dimethyl-5-pent-1-ynyl-8,9-dihydro-7H-benzo[7]annulen-6-yl]-2,3-dihydropyridin-3-yl]methyl]-1,1,1-trifluoropropan-2-amine
SMILESCCCC#CC1=C(C2=NCC(CNC(C)C(F)(F)F)C=C2)CC(C2=CC(CC)C=CC=N2)C(C)c2ccc(C)cc21
InChIInChI=1S/C35H42F3N3/c1-6-8-9-12-29-31-18-23(3)13-15-28(31)24(4)30(34-19-26(7-2)11-10-17-39-34)20-32(29)33-16-14-27(22-41-33)21-40-25(5)35(36,37)38/h10-11,13-19,24-27,30,40H,6-8,20-22H2,1-5H3
InChIKeyARGMNJJCCDHSNA-UHFFFAOYSA-N
MW561.74 g/mol
LogP8.39
Rot. Bonds7

About N-[[6-[8-(4-ethyl-4H-azepin-2-yl)-3,9-dimethyl-5-pent-1-ynyl-8,9-dihydro-7H-benzo[7]annulen-6-yl]-2,3-dihydropyridin-3-yl]methyl]-1,1,1-trifluoropropan-2-amine

N-[[6-[8-(4-ethyl-4H-azepin-2-yl)-3,9-dimethyl-5-pent-1-ynyl-8,9-dihydro-7H-benzo[7]annulen-6-yl]-2,3-dihydropyridin-3-yl]methyl]-1,1,1-trifluoropropan-2-amine (PubChem CID 91341984) has the molecular formula C35H42F3N3 and a molecular weight of 561.74 g/mol. Its IUPAC name is N-[[6-[8-(4-ethyl-4H-azepin-2-yl)-3,9-dimethyl-5-pent-1-ynyl-8,9-dihydro-7H-benzo[7]annulen-6-yl]-2,3-dihydropyridin-3-yl]methyl]-1,1,1-trifluoropropan-2-amine.

Molecular Properties

Compound NameN-[[6-[8-(4-ethyl-4H-azepin-2-yl)-3,9-dimethyl-5-pent-1-ynyl-8,9-dihydro-7H-benzo[7]annulen-6-yl]-2,3-dihydropyridin-3-yl]methyl]-1,1,1-trifluoropropan-2-amine
PubChem CID91341984
Molecular FormulaC35H42F3N3
Molecular Weight561.74 g/mol
Exact Mass561.33
IUPAC NameN-[[6-[8-(4-ethyl-4H-azepin-2-yl)-3,9-dimethyl-5-pent-1-ynyl-8,9-dihydro-7H-benzo[7]annulen-6-yl]-2,3-dihydropyridin-3-yl]methyl]-1,1,1-trifluoropropan-2-amine
SMILESCCCC#CC1=C(C2=NCC(CNC(C)C(F)(F)F)C=C2)CC(C2=CC(CC)C=CC=N2)C(C)c2ccc(C)cc21
InChIInChI=1S/C35H42F3N3/c1-6-8-9-12-29-31-18-23(3)13-15-28(31)24(4)30(34-19-26(7-2)11-10-17-39-34)20-32(29)33-16-14-27(22-41-33)21-40-25(5)35(36,37)38/h10-11,13-19,24-27,30,40H,6-8,20-22H2,1-5H3
InChIKeyARGMNJJCCDHSNA-UHFFFAOYSA-N
XLogP8.39
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.74
LogP ≤ 58.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[[6-[8-(4-ethyl-4H-azepin-2-yl)-3,9-dimethyl-5-pent-1-ynyl-8,9-dihydro-7H-benzo[7]annulen-6-yl]-2,3-dihydropyridin-3-yl]methyl]-1,1,1-trifluoropropan-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[6-[8-(4-ethyl-4H-azepin-2-yl)-3,9-dimethyl-5-pent-1-ynyl-8,9-dihydro-7H-benzo[7]annulen-6-yl]-2,3-dihydropyridin-3-yl]methyl]-1,1,1-trifluoropropan-2-amine?
The IUPAC name of N-[[6-[8-(4-ethyl-4H-azepin-2-yl)-3,9-dimethyl-5-pent-1-ynyl-8,9-dihydro-7H-benzo[7]annulen-6-yl]-2,3-dihydropyridin-3-yl]methyl]-1,1,1-trifluoropropan-2-amine (CID 91341984) is N-[[6-[8-(4-ethyl-4H-azepin-2-yl)-3,9-dimethyl-5-pent-1-ynyl-8,9-dihydro-7H-benzo[7]annulen-6-yl]-2,3-dihydropyridin-3-yl]methyl]-1,1,1-trifluoropropan-2-amine.
What is the SMILES notation for N-[[6-[8-(4-ethyl-4H-azepin-2-yl)-3,9-dimethyl-5-pent-1-ynyl-8,9-dihydro-7H-benzo[7]annulen-6-yl]-2,3-dihydropyridin-3-yl]methyl]-1,1,1-trifluoropropan-2-amine?
The canonical SMILES for N-[[6-[8-(4-ethyl-4H-azepin-2-yl)-3,9-dimethyl-5-pent-1-ynyl-8,9-dihydro-7H-benzo[7]annulen-6-yl]-2,3-dihydropyridin-3-yl]methyl]-1,1,1-trifluoropropan-2-amine is CCCC#CC1=C(C2=NCC(CNC(C)C(F)(F)F)C=C2)CC(C2=CC(CC)C=CC=N2)C(C)c2ccc(C)cc21.
What is the InChIKey of N-[[6-[8-(4-ethyl-4H-azepin-2-yl)-3,9-dimethyl-5-pent-1-ynyl-8,9-dihydro-7H-benzo[7]annulen-6-yl]-2,3-dihydropyridin-3-yl]methyl]-1,1,1-trifluoropropan-2-amine?
The InChIKey is ARGMNJJCCDHSNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42F3N3/c1-6-8-9-12-29-31-18-23(3)13-15-28(31)24(4)30(34-19-26(7-2)11-10-17-39-34)20-32(29)33-16-14-27(22-41-33)21-40-25(5)35(36,37)38/h10-11,13-19,24-27,30,40H,6-8,20-22H2,1-5H3.
What are the key properties of N-[[6-[8-(4-ethyl-4H-azepin-2-yl)-3,9-dimethyl-5-pent-1-ynyl-8,9-dihydro-7H-benzo[7]annulen-6-yl]-2,3-dihydropyridin-3-yl]methyl]-1,1,1-trifluoropropan-2-amine?
N-[[6-[8-(4-ethyl-4H-azepin-2-yl)-3,9-dimethyl-5-pent-1-ynyl-8,9-dihydro-7H-benzo[7]annulen-6-yl]-2,3-dihydropyridin-3-yl]methyl]-1,1,1-trifluoropropan-2-amine has a molecular weight of 561.74 g/mol, XLogP of 8.39, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-[8-(4-ethyl-4H-azepin-2-yl)-3,9-dimethyl-5-pent-1-ynyl-8,9-dihydro-7H-benzo[7]annulen-6-yl]-2,3-dihydropyridin-3-yl]methyl]-1,1,1-trifluoropropan-2-amine is sourced from PubChem (CID 91341984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).