1-[3-amino-4-(ethylamino)-2-methylphenyl]-4-ethyl-1-[4-methyl-3-[[8-(trifluoromethyl)-4,5-dihydro-3H-1,2-benzothiazepin-2-yl]methyl]phenyl]hexan-3-one

C35H44F3N3OS — CID 135142240

IUPAC1-[3-amino-4-(ethylamino)-2-methylphenyl]-4-ethyl-1-[4-methyl-3-[[8-(trifluoromethyl)-4,5-dihydro-3H-1,2-benzothiazepin-2-yl]methyl]phenyl]hexan-3-one
SMILESCCNc1ccc(C(CC(=O)C(CC)CC)c2ccc(C)c(CN3CCCc4ccc(C(F)(F)F)cc4S3)c2)c(C)c1N
InChIInChI=1S/C35H44F3N3OS/c1-6-24(7-2)32(42)20-30(29-15-16-31(40-8-3)34(39)23(29)5)26-12-11-22(4)27(18-26)21-41-17-9-10-25-13-14-28(35(36,37)38)19-33(25)43-41/h11-16,18-19,24,30,40H,6-10,17,20-21,39H2,1-5H3
InChIKeyVECWHWZTBUDQJJ-UHFFFAOYSA-N
MW611.82 g/mol
LogP9.32
Rot. Bonds11

About 1-[3-amino-4-(ethylamino)-2-methylphenyl]-4-ethyl-1-[4-methyl-3-[[8-(trifluoromethyl)-4,5-dihydro-3H-1,2-benzothiazepin-2-yl]methyl]phenyl]hexan-3-one

1-[3-amino-4-(ethylamino)-2-methylphenyl]-4-ethyl-1-[4-methyl-3-[[8-(trifluoromethyl)-4,5-dihydro-3H-1,2-benzothiazepin-2-yl]methyl]phenyl]hexan-3-one (PubChem CID 135142240) has the molecular formula C35H44F3N3OS and a molecular weight of 611.82 g/mol. Its IUPAC name is 1-[3-amino-4-(ethylamino)-2-methylphenyl]-4-ethyl-1-[4-methyl-3-[[8-(trifluoromethyl)-4,5-dihydro-3H-1,2-benzothiazepin-2-yl]methyl]phenyl]hexan-3-one.

Molecular Properties

Compound Name1-[3-amino-4-(ethylamino)-2-methylphenyl]-4-ethyl-1-[4-methyl-3-[[8-(trifluoromethyl)-4,5-dihydro-3H-1,2-benzothiazepin-2-yl]methyl]phenyl]hexan-3-one
PubChem CID135142240
Molecular FormulaC35H44F3N3OS
Molecular Weight611.82 g/mol
Exact Mass611.32
IUPAC Name1-[3-amino-4-(ethylamino)-2-methylphenyl]-4-ethyl-1-[4-methyl-3-[[8-(trifluoromethyl)-4,5-dihydro-3H-1,2-benzothiazepin-2-yl]methyl]phenyl]hexan-3-one
SMILESCCNc1ccc(C(CC(=O)C(CC)CC)c2ccc(C)c(CN3CCCc4ccc(C(F)(F)F)cc4S3)c2)c(C)c1N
InChIInChI=1S/C35H44F3N3OS/c1-6-24(7-2)32(42)20-30(29-15-16-31(40-8-3)34(39)23(29)5)26-12-11-22(4)27(18-26)21-41-17-9-10-25-13-14-28(35(36,37)38)19-33(25)43-41/h11-16,18-19,24,30,40H,6-10,17,20-21,39H2,1-5H3
InChIKeyVECWHWZTBUDQJJ-UHFFFAOYSA-N
XLogP9.32
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.82
LogP ≤ 59.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-4-(ethylamino)-2-methylphenyl]-4-ethyl-1-[4-methyl-3-[[8-(trifluoromethyl)-4,5-dihydro-3H-1,2-benzothiazepin-2-yl]methyl]phenyl]hexan-3-one?
The IUPAC name of 1-[3-amino-4-(ethylamino)-2-methylphenyl]-4-ethyl-1-[4-methyl-3-[[8-(trifluoromethyl)-4,5-dihydro-3H-1,2-benzothiazepin-2-yl]methyl]phenyl]hexan-3-one (CID 135142240) is 1-[3-amino-4-(ethylamino)-2-methylphenyl]-4-ethyl-1-[4-methyl-3-[[8-(trifluoromethyl)-4,5-dihydro-3H-1,2-benzothiazepin-2-yl]methyl]phenyl]hexan-3-one.
What is the SMILES notation for 1-[3-amino-4-(ethylamino)-2-methylphenyl]-4-ethyl-1-[4-methyl-3-[[8-(trifluoromethyl)-4,5-dihydro-3H-1,2-benzothiazepin-2-yl]methyl]phenyl]hexan-3-one?
The canonical SMILES for 1-[3-amino-4-(ethylamino)-2-methylphenyl]-4-ethyl-1-[4-methyl-3-[[8-(trifluoromethyl)-4,5-dihydro-3H-1,2-benzothiazepin-2-yl]methyl]phenyl]hexan-3-one is CCNc1ccc(C(CC(=O)C(CC)CC)c2ccc(C)c(CN3CCCc4ccc(C(F)(F)F)cc4S3)c2)c(C)c1N.
What is the InChIKey of 1-[3-amino-4-(ethylamino)-2-methylphenyl]-4-ethyl-1-[4-methyl-3-[[8-(trifluoromethyl)-4,5-dihydro-3H-1,2-benzothiazepin-2-yl]methyl]phenyl]hexan-3-one?
The InChIKey is VECWHWZTBUDQJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44F3N3OS/c1-6-24(7-2)32(42)20-30(29-15-16-31(40-8-3)34(39)23(29)5)26-12-11-22(4)27(18-26)21-41-17-9-10-25-13-14-28(35(36,37)38)19-33(25)43-41/h11-16,18-19,24,30,40H,6-10,17,20-21,39H2,1-5H3.
What are the key properties of 1-[3-amino-4-(ethylamino)-2-methylphenyl]-4-ethyl-1-[4-methyl-3-[[8-(trifluoromethyl)-4,5-dihydro-3H-1,2-benzothiazepin-2-yl]methyl]phenyl]hexan-3-one?
1-[3-amino-4-(ethylamino)-2-methylphenyl]-4-ethyl-1-[4-methyl-3-[[8-(trifluoromethyl)-4,5-dihydro-3H-1,2-benzothiazepin-2-yl]methyl]phenyl]hexan-3-one has a molecular weight of 611.82 g/mol, XLogP of 9.32, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-amino-4-(ethylamino)-2-methylphenyl]-4-ethyl-1-[4-methyl-3-[[8-(trifluoromethyl)-4,5-dihydro-3H-1,2-benzothiazepin-2-yl]methyl]phenyl]hexan-3-one is sourced from PubChem (CID 135142240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).