(5S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7-methyl-N-phenyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-1-benzazepin-5-amine

C27H23F9N2 — CID 150694846

IUPAC(5S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7-methyl-N-phenyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-1-benzazepin-5-amine
SMILESCc1cc2c(cc1C(F)(F)F)NCCC[C@@H]2N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1
InChIInChI=1S/C27H23F9N2/c1-16-10-21-23(14-22(16)27(34,35)36)37-9-5-8-24(21)38(20-6-3-2-4-7-20)15-17-11-18(25(28,29)30)13-19(12-17)26(31,32)33/h2-4,6-7,10-14,24,37H,5,8-9,15H2,1H3/t24-/m0/s1
InChIKeyJKQBEIFUHGFUKO-DEOSSOPVSA-N
MW546.48 g/mol
LogP9.01
Rot. Bonds4

About (5S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7-methyl-N-phenyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-1-benzazepin-5-amine

(5S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7-methyl-N-phenyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-1-benzazepin-5-amine (PubChem CID 150694846) has the molecular formula C27H23F9N2 and a molecular weight of 546.48 g/mol. Its IUPAC name is (5S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7-methyl-N-phenyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-1-benzazepin-5-amine.

Molecular Properties

Compound Name(5S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7-methyl-N-phenyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-1-benzazepin-5-amine
PubChem CID150694846
Molecular FormulaC27H23F9N2
Molecular Weight546.48 g/mol
Exact Mass546.17
IUPAC Name(5S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7-methyl-N-phenyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-1-benzazepin-5-amine
SMILESCc1cc2c(cc1C(F)(F)F)NCCC[C@@H]2N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1
InChIInChI=1S/C27H23F9N2/c1-16-10-21-23(14-22(16)27(34,35)36)37-9-5-8-24(21)38(20-6-3-2-4-7-20)15-17-11-18(25(28,29)30)13-19(12-17)26(31,32)33/h2-4,6-7,10-14,24,37H,5,8-9,15H2,1H3/t24-/m0/s1
InChIKeyJKQBEIFUHGFUKO-DEOSSOPVSA-N
XLogP9.01
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.48
LogP ≤ 59.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(5S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-1-benzazepin-5-amine
CID 150192606
2,3-diamino-1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-1-[7-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-1-benzazepin-5-yl]guanidine
CID 143161420
7-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-1-benzazepin-5-amine
CID 90960631
(5S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-(2-methyltetrazol-5-yl)-2,3,4,5,7,8,9,10-octahydro-1H-benzo[h][1]benzazepin-5-amine
CID 59432294
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-(8-chloro-2,3,4,5-tetrahydro-1H-1-benzazepin-5-yl)acetamide
CID 59003177
(5S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-8,9-dimethyl-N-(2H-tetrazol-5-yl)-2,3,4,5-tetrahydro-1H-1-benzazepin-5-amine
CID 150757822
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
2-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(5S)-2,3,4,5,7,9-hexahydro-1H-furo[3,4-h][1]benzazepin-5-yl]amino]tetrazol-2-yl]ethanol
CID 59432481
(5S)-7-methyl-N-(2-methyltetrazol-5-yl)-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-1-(pyridin-4-ylmethyl)-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine
CID 59432314
9-bromo-N-[[3-(chloromethyl)-5-(trifluoromethyl)phenyl]methyl]-7-methyl-N-(2-methyltetrazol-5-yl)-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-1-benzazepin-5-amine
CID 143161389
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)-1-(cyclopropylmethyl)-N-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl]-7-methyl-N-(2-methyltetrazol-5-yl)-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine
CID 89041469

Frequently Asked Questions

What is the IUPAC name of (5S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7-methyl-N-phenyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-1-benzazepin-5-amine?
The IUPAC name of (5S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7-methyl-N-phenyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-1-benzazepin-5-amine (CID 150694846) is (5S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7-methyl-N-phenyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-1-benzazepin-5-amine.
What is the SMILES notation for (5S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7-methyl-N-phenyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-1-benzazepin-5-amine?
The canonical SMILES for (5S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7-methyl-N-phenyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-1-benzazepin-5-amine is Cc1cc2c(cc1C(F)(F)F)NCCC[C@@H]2N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1.
What is the InChIKey of (5S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7-methyl-N-phenyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-1-benzazepin-5-amine?
The InChIKey is JKQBEIFUHGFUKO-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H23F9N2/c1-16-10-21-23(14-22(16)27(34,35)36)37-9-5-8-24(21)38(20-6-3-2-4-7-20)15-17-11-18(25(28,29)30)13-19(12-17)26(31,32)33/h2-4,6-7,10-14,24,37H,5,8-9,15H2,1H3/t24-/m0/s1.
What are the key properties of (5S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7-methyl-N-phenyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-1-benzazepin-5-amine?
(5S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7-methyl-N-phenyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-1-benzazepin-5-amine has a molecular weight of 546.48 g/mol, XLogP of 9.01, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7-methyl-N-phenyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-1-benzazepin-5-amine is sourced from PubChem (CID 150694846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).