cyclopentyl 5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2,5-dihydro-1H-tetrazol-5-yl)amino]-3,4,5,7,8,9-hexahydro-2H-cyclopenta[h][1]benzazepine-1-carboxylate

C29H32F6N6O2 — CID 162581688

IUPACcyclopentyl 5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2,5-dihydro-1H-tetrazol-5-yl)amino]-3,4,5,7,8,9-hexahydro-2H-cyclopenta[h][1]benzazepine-1-carboxylate
SMILESO=C(OC1CCCC1)N1CCCC(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C2N=NNN2)c2cc3c(cc21)CCC3
InChIInChI=1S/C29H32F6N6O2/c30-28(31,32)20-11-17(12-21(15-20)29(33,34)35)16-41(26-36-38-39-37-26)24-9-4-10-40(27(42)43-22-7-1-2-8-22)25-14-19-6-3-5-18(19)13-23(24)25/h11-15,22,24,26H,1-10,16H2,(H,36,39)(H,37,38)
InChIKeyZMUZZXMFZKJIRK-UHFFFAOYSA-N
MW610.60 g/mol
LogP7.19
Rot. Bonds5

About cyclopentyl 5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2,5-dihydro-1H-tetrazol-5-yl)amino]-3,4,5,7,8,9-hexahydro-2H-cyclopenta[h][1]benzazepine-1-carboxylate

cyclopentyl 5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2,5-dihydro-1H-tetrazol-5-yl)amino]-3,4,5,7,8,9-hexahydro-2H-cyclopenta[h][1]benzazepine-1-carboxylate (PubChem CID 162581688) has the molecular formula C29H32F6N6O2 and a molecular weight of 610.60 g/mol. Its IUPAC name is cyclopentyl 5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2,5-dihydro-1H-tetrazol-5-yl)amino]-3,4,5,7,8,9-hexahydro-2H-cyclopenta[h][1]benzazepine-1-carboxylate.

Molecular Properties

Compound Namecyclopentyl 5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2,5-dihydro-1H-tetrazol-5-yl)amino]-3,4,5,7,8,9-hexahydro-2H-cyclopenta[h][1]benzazepine-1-carboxylate
PubChem CID162581688
Molecular FormulaC29H32F6N6O2
Molecular Weight610.60 g/mol
Exact Mass610.25
IUPAC Namecyclopentyl 5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2,5-dihydro-1H-tetrazol-5-yl)amino]-3,4,5,7,8,9-hexahydro-2H-cyclopenta[h][1]benzazepine-1-carboxylate
SMILESO=C(OC1CCCC1)N1CCCC(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C2N=NNN2)c2cc3c(cc21)CCC3
InChIInChI=1S/C29H32F6N6O2/c30-28(31,32)20-11-17(12-21(15-20)29(33,34)35)16-41(26-36-38-39-37-26)24-9-4-10-40(27(42)43-22-7-1-2-8-22)25-14-19-6-3-5-18(19)13-23(24)25/h11-15,22,24,26H,1-10,16H2,(H,36,39)(H,37,38)
InChIKeyZMUZZXMFZKJIRK-UHFFFAOYSA-N
XLogP7.19
TPSA81.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.60
LogP ≤ 57.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze cyclopentyl 5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2,5-dihydro-1H-tetrazol-5-yl)amino]-3,4,5,7,8,9-hexahydro-2H-cyclopenta[h][1]benzazepine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2H-tetrazol-5-yl)amino]-3,4,5,7,8,9-hexahydro-2H-cyclopenta[h][1]benzazepine-1-carboxylate
CID 87393682
propan-2-yl 5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2H-tetrazol-5-yl)amino]-3,4,5,7,8,9-hexahydro-2H-cyclopenta[h][1]benzazepine-1-carboxylate
CID 11599558
propan-2-yl 5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-3,4,5,7,8,9-hexahydro-2H-cyclopenta[h][1]benzazepine-1-carboxylate
CID 11599660
cyclopentyl 5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-7-ethyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate
CID 87393775
2-methylpentan-3-yl (5S)-5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2H-tetrazol-5-yl)amino]-3,4,5,7,8,9-hexahydro-2H-cyclopenta[h][1]benzazepine-1-carboxylate
CID 87393780
tert-butyl (5S)-5-[[3,5-bis(trifluoromethyl)phenyl]methyl-[N'-(methyldiazenyl)carbamimidoyl]amino]-3,4,5,7,8,9-hexahydro-2H-cyclopenta[h][1]benzazepine-1-carboxylate
CID 162551946
propan-2-yl (5S)-5-[[3,5-bis(trifluoromethyl)phenyl]methyl-[2-(2-hydroxyethyl)tetrazol-5-yl]amino]-3,4,5,7,8,9-hexahydro-2H-cyclopenta[h][1]benzazepine-1-carboxylate
CID 11599824
propan-2-yl 5-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-7,8-dimethyl-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate
CID 59003160
ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylsulfanylcarbonylamino]-2-methyl-2,3,4,6,7,8-hexahydrocyclopenta[g]quinoline-1-carboxylate
CID 57022744
propan-2-yl 5-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-7-bromo-8-fluoro-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate
CID 59003113
propan-2-yl (5R)-5-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-8-chloro-7-methyl-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate
CID 59003203
[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-methyl-1H-pyrazol-3-yl)amino]-1-propan-2-yloxycarbonyl-2,3,4,5-tetrahydro-1-benzazepin-8-yl]chloranium
CID 143161200

Frequently Asked Questions

What is the IUPAC name of cyclopentyl 5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2,5-dihydro-1H-tetrazol-5-yl)amino]-3,4,5,7,8,9-hexahydro-2H-cyclopenta[h][1]benzazepine-1-carboxylate?
The IUPAC name of cyclopentyl 5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2,5-dihydro-1H-tetrazol-5-yl)amino]-3,4,5,7,8,9-hexahydro-2H-cyclopenta[h][1]benzazepine-1-carboxylate (CID 162581688) is cyclopentyl 5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2,5-dihydro-1H-tetrazol-5-yl)amino]-3,4,5,7,8,9-hexahydro-2H-cyclopenta[h][1]benzazepine-1-carboxylate.
What is the SMILES notation for cyclopentyl 5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2,5-dihydro-1H-tetrazol-5-yl)amino]-3,4,5,7,8,9-hexahydro-2H-cyclopenta[h][1]benzazepine-1-carboxylate?
The canonical SMILES for cyclopentyl 5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2,5-dihydro-1H-tetrazol-5-yl)amino]-3,4,5,7,8,9-hexahydro-2H-cyclopenta[h][1]benzazepine-1-carboxylate is O=C(OC1CCCC1)N1CCCC(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C2N=NNN2)c2cc3c(cc21)CCC3.
What is the InChIKey of cyclopentyl 5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2,5-dihydro-1H-tetrazol-5-yl)amino]-3,4,5,7,8,9-hexahydro-2H-cyclopenta[h][1]benzazepine-1-carboxylate?
The InChIKey is ZMUZZXMFZKJIRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F6N6O2/c30-28(31,32)20-11-17(12-21(15-20)29(33,34)35)16-41(26-36-38-39-37-26)24-9-4-10-40(27(42)43-22-7-1-2-8-22)25-14-19-6-3-5-18(19)13-23(24)25/h11-15,22,24,26H,1-10,16H2,(H,36,39)(H,37,38).
What are the key properties of cyclopentyl 5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2,5-dihydro-1H-tetrazol-5-yl)amino]-3,4,5,7,8,9-hexahydro-2H-cyclopenta[h][1]benzazepine-1-carboxylate?
cyclopentyl 5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2,5-dihydro-1H-tetrazol-5-yl)amino]-3,4,5,7,8,9-hexahydro-2H-cyclopenta[h][1]benzazepine-1-carboxylate has a molecular weight of 610.60 g/mol, XLogP of 7.19, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl 5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2,5-dihydro-1H-tetrazol-5-yl)amino]-3,4,5,7,8,9-hexahydro-2H-cyclopenta[h][1]benzazepine-1-carboxylate is sourced from PubChem (CID 162581688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).