N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[8-chloro-1-(2-methyltetrazol-5-yl)-2,3,4,5-tetrahydro-1-benzazepin-5-yl]acetamide

C23H21ClF6N6O — CID 59003126

IUPACN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[8-chloro-1-(2-methyltetrazol-5-yl)-2,3,4,5-tetrahydro-1-benzazepin-5-yl]acetamide
SMILESCC(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CCCN(c2nnn(C)n2)c2cc(Cl)ccc21
InChIInChI=1S/C23H21ClF6N6O/c1-13(37)36(12-14-8-15(22(25,26)27)10-16(9-14)23(28,29)30)19-4-3-7-35(21-31-33-34(2)32-21)20-11-17(24)5-6-18(19)20/h5-6,8-11,19H,3-4,7,12H2,1-2H3
InChIKeySZYJDKVBBHAVIX-UHFFFAOYSA-N
MW546.90 g/mol
LogP5.92
Rot. Bonds4

About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[8-chloro-1-(2-methyltetrazol-5-yl)-2,3,4,5-tetrahydro-1-benzazepin-5-yl]acetamide

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[8-chloro-1-(2-methyltetrazol-5-yl)-2,3,4,5-tetrahydro-1-benzazepin-5-yl]acetamide (PubChem CID 59003126) has the molecular formula C23H21ClF6N6O and a molecular weight of 546.90 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[8-chloro-1-(2-methyltetrazol-5-yl)-2,3,4,5-tetrahydro-1-benzazepin-5-yl]acetamide.

Molecular Properties

Compound NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[8-chloro-1-(2-methyltetrazol-5-yl)-2,3,4,5-tetrahydro-1-benzazepin-5-yl]acetamide
PubChem CID59003126
Molecular FormulaC23H21ClF6N6O
Molecular Weight546.90 g/mol
Exact Mass546.14
IUPAC NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[8-chloro-1-(2-methyltetrazol-5-yl)-2,3,4,5-tetrahydro-1-benzazepin-5-yl]acetamide
SMILESCC(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CCCN(c2nnn(C)n2)c2cc(Cl)ccc21
InChIInChI=1S/C23H21ClF6N6O/c1-13(37)36(12-14-8-15(22(25,26)27)10-16(9-14)23(28,29)30)19-4-3-7-35(21-31-33-34(2)32-21)20-11-17(24)5-6-18(19)20/h5-6,8-11,19H,3-4,7,12H2,1-2H3
InChIKeySZYJDKVBBHAVIX-UHFFFAOYSA-N
XLogP5.92
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.90
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[3,5-bis(trifluoromethyl)phenyl]-N-[8-chloro-1-(2-methyltetrazol-5-yl)-2,3,4,5-tetrahydro-1-benzazepin-5-yl]propanamide
CID 86616089
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[8-chloro-1-(3-oxobutanoyl)-2,3,4,5-tetrahydro-1-benzazepin-5-yl]acetamide
CID 86616088
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-(8-chloro-2,3,4,5-tetrahydro-1H-1-benzazepin-5-yl)acetamide
CID 59003177
(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
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
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[1-(4-methylphenyl)sulfonyl-2,3,4,5-tetrahydro-1-benzazepin-5-yl]acetamide
CID 59003141
[5-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2,3,4,5-tetrahydropyrido[3,4-b]azepin-1-yl] propan-2-yl carbonate
CID 87726106
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
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
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)-5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-7-ethyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylic acid
CID 87844966
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

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[8-chloro-1-(2-methyltetrazol-5-yl)-2,3,4,5-tetrahydro-1-benzazepin-5-yl]acetamide?
The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[8-chloro-1-(2-methyltetrazol-5-yl)-2,3,4,5-tetrahydro-1-benzazepin-5-yl]acetamide (CID 59003126) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[8-chloro-1-(2-methyltetrazol-5-yl)-2,3,4,5-tetrahydro-1-benzazepin-5-yl]acetamide.
What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[8-chloro-1-(2-methyltetrazol-5-yl)-2,3,4,5-tetrahydro-1-benzazepin-5-yl]acetamide?
The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[8-chloro-1-(2-methyltetrazol-5-yl)-2,3,4,5-tetrahydro-1-benzazepin-5-yl]acetamide is CC(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CCCN(c2nnn(C)n2)c2cc(Cl)ccc21.
What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[8-chloro-1-(2-methyltetrazol-5-yl)-2,3,4,5-tetrahydro-1-benzazepin-5-yl]acetamide?
The InChIKey is SZYJDKVBBHAVIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClF6N6O/c1-13(37)36(12-14-8-15(22(25,26)27)10-16(9-14)23(28,29)30)19-4-3-7-35(21-31-33-34(2)32-21)20-11-17(24)5-6-18(19)20/h5-6,8-11,19H,3-4,7,12H2,1-2H3.
What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[8-chloro-1-(2-methyltetrazol-5-yl)-2,3,4,5-tetrahydro-1-benzazepin-5-yl]acetamide?
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[8-chloro-1-(2-methyltetrazol-5-yl)-2,3,4,5-tetrahydro-1-benzazepin-5-yl]acetamide has a molecular weight of 546.90 g/mol, XLogP of 5.92, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[8-chloro-1-(2-methyltetrazol-5-yl)-2,3,4,5-tetrahydro-1-benzazepin-5-yl]acetamide is sourced from PubChem (CID 59003126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).