(5S)-5-[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-1-yl]-1-(cyclopentylmethyl)-7-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepine

C29H32F9N5 — CID 173071906

IUPAC(5S)-5-[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-1-yl]-1-(cyclopentylmethyl)-7-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepine
SMILESCc1cc2c(cc1C(F)(F)F)N(CC1CCCC1)CCC[C@@H]2N1C=NN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)N1C
InChIInChI=1S/C29H32F9N5/c1-18-10-23-25(8-5-9-41(15-19-6-3-4-7-19)26(23)14-24(18)29(36,37)38)42-17-39-43(40(42)2)16-20-11-21(27(30,31)32)13-22(12-20)28(33,34)35/h10-14,17,19,25H,3-9,15-16H2,1-2H3/t25-/m0/s1
InChIKeyVIRSMLUHRRKXEM-VWLOTQADSA-N
MW621.59 g/mol
LogP8.41
Rot. Bonds5

About (5S)-5-[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-1-yl]-1-(cyclopentylmethyl)-7-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepine

(5S)-5-[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-1-yl]-1-(cyclopentylmethyl)-7-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepine (PubChem CID 173071906) has the molecular formula C29H32F9N5 and a molecular weight of 621.59 g/mol. Its IUPAC name is (5S)-5-[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-1-yl]-1-(cyclopentylmethyl)-7-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepine.

Molecular Properties

Compound Name(5S)-5-[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-1-yl]-1-(cyclopentylmethyl)-7-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepine
PubChem CID173071906
Molecular FormulaC29H32F9N5
Molecular Weight621.59 g/mol
Exact Mass621.25
IUPAC Name(5S)-5-[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-1-yl]-1-(cyclopentylmethyl)-7-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepine
SMILESCc1cc2c(cc1C(F)(F)F)N(CC1CCCC1)CCC[C@@H]2N1C=NN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)N1C
InChIInChI=1S/C29H32F9N5/c1-18-10-23-25(8-5-9-41(15-19-6-3-4-7-19)26(23)14-24(18)29(36,37)38)42-17-39-43(40(42)2)16-20-11-21(27(30,31)32)13-22(12-20)28(33,34)35/h10-14,17,19,25H,3-9,15-16H2,1-2H3/t25-/m0/s1
InChIKeyVIRSMLUHRRKXEM-VWLOTQADSA-N
XLogP8.41
TPSA25.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.59
LogP ≤ 58.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (5S)-5-[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-1-yl]-1-(cyclopentylmethyl)-7-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepine with MolForge

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Related Compounds

(5S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(cyclopentylmethyl)-N-(2-methyltetrazol-5-yl)-2,3,4,5,7,8,9,10-octahydrobenzo[h][1]benzazepin-5-amine
CID 11505370
(S)-(3,5-Bistrifluoromethylbenzyl)-(1-cyclopentylmethyl-7-methyl-8-trifluoromethyl-2,3,4,5-tetrahydro-1H-benzo[b]azepin-5-yl)-(2-methyl-2H-tetrazol-5-yl)amine
CID 11505545
(5S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(cyclopentylmethyl)-N-(2-methyltetrazol-5-yl)-3,4,5,7,8,9-hexahydro-2H-cyclopenta[h][1]benzazepin-5-amine
CID 11548852
(5S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(cyclopropylmethyl)-7-methyl-N-(2-methyltetrazol-5-yl)-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine
CID 11556245
2-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(5S)-1-(cyclopentylmethyl)-7-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-5-yl]amino]tetrazol-2-yl]ethanol
CID 11563739
(5S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1,7-dimethyl-N-(2-methyltetrazol-5-yl)-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine
CID 11592208
(5S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-ethyl-7-methyl-N-(2-methyltetrazol-5-yl)-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine
CID 11678681
(5S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(cyclopentylmethyl)-11-methyl-N-(2-methyltetrazol-5-yl)-2,3,4,5,7,8,9,10-octahydrobenzo[h][1]benzazepin-5-amine
CID 11692998
(S)-(3,5-bistrifluoromethylbenzyl)-[7,9-dimethyl-1-(1-methylpiperidin-4-ylmethyl)-8-trifluoromethyl-2,3,4,5-tetrahydro-1H-benzo[b]azepin-5-yl]-(2-methyl-2H-tetrazol-5-yl)-amine
CID 59432301
(5S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7-methyl-N-(2-methyltetrazol-5-yl)-1-propan-2-yl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine
CID 59432375
(5S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(cyclobutylmethyl)-7,8-dimethyl-N-(2-methyltetrazol-5-yl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine
CID 59432387
(5S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(cyclopropylmethyl)-7,8,9-trimethyl-N-(2-methyltetrazol-5-yl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine
CID 59432402

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-1-yl]-1-(cyclopentylmethyl)-7-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepine?
The IUPAC name of (5S)-5-[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-1-yl]-1-(cyclopentylmethyl)-7-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepine (CID 173071906) is (5S)-5-[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-1-yl]-1-(cyclopentylmethyl)-7-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepine.
What is the SMILES notation for (5S)-5-[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-1-yl]-1-(cyclopentylmethyl)-7-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepine?
The canonical SMILES for (5S)-5-[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-1-yl]-1-(cyclopentylmethyl)-7-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepine is Cc1cc2c(cc1C(F)(F)F)N(CC1CCCC1)CCC[C@@H]2N1C=NN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)N1C.
What is the InChIKey of (5S)-5-[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-1-yl]-1-(cyclopentylmethyl)-7-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepine?
The InChIKey is VIRSMLUHRRKXEM-VWLOTQADSA-N. The full InChI is InChI=1S/C29H32F9N5/c1-18-10-23-25(8-5-9-41(15-19-6-3-4-7-19)26(23)14-24(18)29(36,37)38)42-17-39-43(40(42)2)16-20-11-21(27(30,31)32)13-22(12-20)28(33,34)35/h10-14,17,19,25H,3-9,15-16H2,1-2H3/t25-/m0/s1.
What are the key properties of (5S)-5-[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-1-yl]-1-(cyclopentylmethyl)-7-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepine?
(5S)-5-[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-1-yl]-1-(cyclopentylmethyl)-7-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepine has a molecular weight of 621.59 g/mol, XLogP of 8.41, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-1-yl]-1-(cyclopentylmethyl)-7-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepine is sourced from PubChem (CID 173071906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).