[(5S)-5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-7,9-dimethyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl]methyl cyclohexanecarboxylate

C31H36F6N6O2 — CID 135377089

IUPAC[(5S)-5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-7,9-dimethyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl]methyl cyclohexanecarboxylate
SMILESCc1cc(C)c2c(c1)[C@@H](N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1)CCCN2COC(=O)C1CCCCC1
InChIInChI=1S/C31H36F6N6O2/c1-19-12-20(2)27-25(13-19)26(10-7-11-42(27)18-45-28(44)22-8-5-4-6-9-22)43(29-38-40-41(3)39-29)17-21-14-23(30(32,33)34)16-24(15-21)31(35,36)37/h12-16,22,26H,4-11,17-18H2,1-3H3/t26-/m0/s1
InChIKeyCYNSHKDYXMJRRB-SANMLTNESA-N
MW638.66 g/mol
LogP7.29
Rot. Bonds7

About [(5S)-5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-7,9-dimethyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl]methyl cyclohexanecarboxylate

[(5S)-5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-7,9-dimethyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl]methyl cyclohexanecarboxylate (PubChem CID 135377089) has the molecular formula C31H36F6N6O2 and a molecular weight of 638.66 g/mol. Its IUPAC name is [(5S)-5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-7,9-dimethyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl]methyl cyclohexanecarboxylate.

Molecular Properties

Compound Name[(5S)-5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-7,9-dimethyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl]methyl cyclohexanecarboxylate
PubChem CID135377089
Molecular FormulaC31H36F6N6O2
Molecular Weight638.66 g/mol
Exact Mass638.28
IUPAC Name[(5S)-5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-7,9-dimethyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl]methyl cyclohexanecarboxylate
SMILESCc1cc(C)c2c(c1)[C@@H](N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1)CCCN2COC(=O)C1CCCCC1
InChIInChI=1S/C31H36F6N6O2/c1-19-12-20(2)27-25(13-19)26(10-7-11-42(27)18-45-28(44)22-8-5-4-6-9-22)43(29-38-40-41(3)39-29)17-21-14-23(30(32,33)34)16-24(15-21)31(35,36)37/h12-16,22,26H,4-11,17-18H2,1-3H3/t26-/m0/s1
InChIKeyCYNSHKDYXMJRRB-SANMLTNESA-N
XLogP7.29
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.66
LogP ≤ 57.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [(5S)-5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-7,9-dimethyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl]methyl cyclohexanecarboxylate with MolForge

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Related Compounds

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7,9-dimethyl-N-(2-methyltetrazol-5-yl)-1-(piperidin-4-ylmethyl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine
CID 123434600
N'-amino-4-[[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-7,9-dimethyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl]methyl]-N-(methylideneamino)piperidine-1-carboximidamide
CID 123180024
4-[(5S)-5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-7,9-dimethyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]butanoic acid
CID 59432327
2-[(5S)-5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-7-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethyl acetate
CID 11585433
(5S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(cyclopropylmethyl)-7,9-dimethyl-N-(2-methyltetrazol-5-yl)-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine
CID 86615665
(5S)-5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-8,9-dimethyl-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate
CID 154071561
2-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-7-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]acetic acid
CID 73061579
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(cyclopropylmethyl)-7,9-dimethyl-N-(2-methyltetrazol-5-yl)-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine;hydrochloride
CID 87393733
tert-butyl 4-[[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-7,9-dimethyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]methyl]piperidine-4-carboxylate
CID 87466719
3-methylbutan-2-yl (5S)-5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-7,8-dimethyl-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate
CID 59432397
2-[4-[2-[(5S)-5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-10-methyl-2,3,4,5,7,9-hexahydrofuro[3,4-h][1]benzazepin-1-yl]ethyl]cyclohexyl]acetic acid
CID 163448060
methyl 5-[[(5S)-5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-7-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]methyl]pyridine-3-carboxylate
CID 59432517

Frequently Asked Questions

What is the IUPAC name of [(5S)-5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-7,9-dimethyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl]methyl cyclohexanecarboxylate?
The IUPAC name of [(5S)-5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-7,9-dimethyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl]methyl cyclohexanecarboxylate (CID 135377089) is [(5S)-5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-7,9-dimethyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl]methyl cyclohexanecarboxylate.
What is the SMILES notation for [(5S)-5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-7,9-dimethyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl]methyl cyclohexanecarboxylate?
The canonical SMILES for [(5S)-5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-7,9-dimethyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl]methyl cyclohexanecarboxylate is Cc1cc(C)c2c(c1)[C@@H](N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1)CCCN2COC(=O)C1CCCCC1.
What is the InChIKey of [(5S)-5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-7,9-dimethyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl]methyl cyclohexanecarboxylate?
The InChIKey is CYNSHKDYXMJRRB-SANMLTNESA-N. The full InChI is InChI=1S/C31H36F6N6O2/c1-19-12-20(2)27-25(13-19)26(10-7-11-42(27)18-45-28(44)22-8-5-4-6-9-22)43(29-38-40-41(3)39-29)17-21-14-23(30(32,33)34)16-24(15-21)31(35,36)37/h12-16,22,26H,4-11,17-18H2,1-3H3/t26-/m0/s1.
What are the key properties of [(5S)-5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-7,9-dimethyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl]methyl cyclohexanecarboxylate?
[(5S)-5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-7,9-dimethyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl]methyl cyclohexanecarboxylate has a molecular weight of 638.66 g/mol, XLogP of 7.29, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-7,9-dimethyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl]methyl cyclohexanecarboxylate is sourced from PubChem (CID 135377089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).