1-[4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]-N,4-dimethyl-7-(trifluoromethoxy)-4,5-dihydro-2,3-benzodiazepine-3-carboxamide

C25H30F3N5O3 — CID 90040794

IUPAC1-[4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]-N,4-dimethyl-7-(trifluoromethoxy)-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
SMILESCNC(=O)N1N=C(c2ccc(N3CCN(CCO)CC3)cc2)c2ccc(OC(F)(F)F)cc2CC1C
InChIInChI=1S/C25H30F3N5O3/c1-17-15-19-16-21(36-25(26,27)28)7-8-22(19)23(30-33(17)24(35)29-2)18-3-5-20(6-4-18)32-11-9-31(10-12-32)13-14-34/h3-8,16-17,34H,9-15H2,1-2H3,(H,29,35)
InChIKeyHNEABLKAJSSLQV-UHFFFAOYSA-N
MW505.54 g/mol
LogP3.04
Rot. Bonds5

About 1-[4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]-N,4-dimethyl-7-(trifluoromethoxy)-4,5-dihydro-2,3-benzodiazepine-3-carboxamide

1-[4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]-N,4-dimethyl-7-(trifluoromethoxy)-4,5-dihydro-2,3-benzodiazepine-3-carboxamide (PubChem CID 90040794) has the molecular formula C25H30F3N5O3 and a molecular weight of 505.54 g/mol. Its IUPAC name is 1-[4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]-N,4-dimethyl-7-(trifluoromethoxy)-4,5-dihydro-2,3-benzodiazepine-3-carboxamide.

Molecular Properties

Compound Name1-[4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]-N,4-dimethyl-7-(trifluoromethoxy)-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
PubChem CID90040794
Molecular FormulaC25H30F3N5O3
Molecular Weight505.54 g/mol
Exact Mass505.23
IUPAC Name1-[4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]-N,4-dimethyl-7-(trifluoromethoxy)-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
SMILESCNC(=O)N1N=C(c2ccc(N3CCN(CCO)CC3)cc2)c2ccc(OC(F)(F)F)cc2CC1C
InChIInChI=1S/C25H30F3N5O3/c1-17-15-19-16-21(36-25(26,27)28)7-8-22(19)23(30-33(17)24(35)29-2)18-3-5-20(6-4-18)32-11-9-31(10-12-32)13-14-34/h3-8,16-17,34H,9-15H2,1-2H3,(H,29,35)
InChIKeyHNEABLKAJSSLQV-UHFFFAOYSA-N
XLogP3.04
TPSA80.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.54
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]-N,4-dimethyl-7-(trifluoromethoxy)-4,5-dihydro-2,3-benzodiazepine-3-carboxamide?
The IUPAC name of 1-[4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]-N,4-dimethyl-7-(trifluoromethoxy)-4,5-dihydro-2,3-benzodiazepine-3-carboxamide (CID 90040794) is 1-[4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]-N,4-dimethyl-7-(trifluoromethoxy)-4,5-dihydro-2,3-benzodiazepine-3-carboxamide.
What is the SMILES notation for 1-[4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]-N,4-dimethyl-7-(trifluoromethoxy)-4,5-dihydro-2,3-benzodiazepine-3-carboxamide?
The canonical SMILES for 1-[4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]-N,4-dimethyl-7-(trifluoromethoxy)-4,5-dihydro-2,3-benzodiazepine-3-carboxamide is CNC(=O)N1N=C(c2ccc(N3CCN(CCO)CC3)cc2)c2ccc(OC(F)(F)F)cc2CC1C.
What is the InChIKey of 1-[4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]-N,4-dimethyl-7-(trifluoromethoxy)-4,5-dihydro-2,3-benzodiazepine-3-carboxamide?
The InChIKey is HNEABLKAJSSLQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F3N5O3/c1-17-15-19-16-21(36-25(26,27)28)7-8-22(19)23(30-33(17)24(35)29-2)18-3-5-20(6-4-18)32-11-9-31(10-12-32)13-14-34/h3-8,16-17,34H,9-15H2,1-2H3,(H,29,35).
What are the key properties of 1-[4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]-N,4-dimethyl-7-(trifluoromethoxy)-4,5-dihydro-2,3-benzodiazepine-3-carboxamide?
1-[4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]-N,4-dimethyl-7-(trifluoromethoxy)-4,5-dihydro-2,3-benzodiazepine-3-carboxamide has a molecular weight of 505.54 g/mol, XLogP of 3.04, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]-N,4-dimethyl-7-(trifluoromethoxy)-4,5-dihydro-2,3-benzodiazepine-3-carboxamide is sourced from PubChem (CID 90040794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).