N-[4-(4-hydroxypiperidin-1-yl)phenyl]-N,4-dimethyl-8-(trifluoromethoxy)-4,5-dihydro-2,3-benzodiazepine-3-carboxamide

C24H27F3N4O3 — CID 90041272

IUPACN-[4-(4-hydroxypiperidin-1-yl)phenyl]-N,4-dimethyl-8-(trifluoromethoxy)-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
SMILESCC1Cc2ccc(OC(F)(F)F)cc2C=NN1C(=O)N(C)c1ccc(N2CCC(O)CC2)cc1
InChIInChI=1S/C24H27F3N4O3/c1-16-13-17-3-8-22(34-24(25,26)27)14-18(17)15-28-31(16)23(33)29(2)19-4-6-20(7-5-19)30-11-9-21(32)10-12-30/h3-8,14-16,21,32H,9-13H2,1-2H3
InChIKeyCCPXGRWZGNSKFT-UHFFFAOYSA-N
MW476.50 g/mol
LogP4.38
Rot. Bonds3

About N-[4-(4-hydroxypiperidin-1-yl)phenyl]-N,4-dimethyl-8-(trifluoromethoxy)-4,5-dihydro-2,3-benzodiazepine-3-carboxamide

N-[4-(4-hydroxypiperidin-1-yl)phenyl]-N,4-dimethyl-8-(trifluoromethoxy)-4,5-dihydro-2,3-benzodiazepine-3-carboxamide (PubChem CID 90041272) has the molecular formula C24H27F3N4O3 and a molecular weight of 476.50 g/mol. Its IUPAC name is N-[4-(4-hydroxypiperidin-1-yl)phenyl]-N,4-dimethyl-8-(trifluoromethoxy)-4,5-dihydro-2,3-benzodiazepine-3-carboxamide.

Molecular Properties

Compound NameN-[4-(4-hydroxypiperidin-1-yl)phenyl]-N,4-dimethyl-8-(trifluoromethoxy)-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
PubChem CID90041272
Molecular FormulaC24H27F3N4O3
Molecular Weight476.50 g/mol
Exact Mass476.20
IUPAC NameN-[4-(4-hydroxypiperidin-1-yl)phenyl]-N,4-dimethyl-8-(trifluoromethoxy)-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
SMILESCC1Cc2ccc(OC(F)(F)F)cc2C=NN1C(=O)N(C)c1ccc(N2CCC(O)CC2)cc1
InChIInChI=1S/C24H27F3N4O3/c1-16-13-17-3-8-22(34-24(25,26)27)14-18(17)15-28-31(16)23(33)29(2)19-4-6-20(7-5-19)30-11-9-21(32)10-12-30/h3-8,14-16,21,32H,9-13H2,1-2H3
InChIKeyCCPXGRWZGNSKFT-UHFFFAOYSA-N
XLogP4.38
TPSA68.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.50
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-hydroxypiperidin-1-yl)phenyl]-N,4-dimethyl-8-(trifluoromethoxy)-4,5-dihydro-2,3-benzodiazepine-3-carboxamide?
The IUPAC name of N-[4-(4-hydroxypiperidin-1-yl)phenyl]-N,4-dimethyl-8-(trifluoromethoxy)-4,5-dihydro-2,3-benzodiazepine-3-carboxamide (CID 90041272) is N-[4-(4-hydroxypiperidin-1-yl)phenyl]-N,4-dimethyl-8-(trifluoromethoxy)-4,5-dihydro-2,3-benzodiazepine-3-carboxamide.
What is the SMILES notation for N-[4-(4-hydroxypiperidin-1-yl)phenyl]-N,4-dimethyl-8-(trifluoromethoxy)-4,5-dihydro-2,3-benzodiazepine-3-carboxamide?
The canonical SMILES for N-[4-(4-hydroxypiperidin-1-yl)phenyl]-N,4-dimethyl-8-(trifluoromethoxy)-4,5-dihydro-2,3-benzodiazepine-3-carboxamide is CC1Cc2ccc(OC(F)(F)F)cc2C=NN1C(=O)N(C)c1ccc(N2CCC(O)CC2)cc1.
What is the InChIKey of N-[4-(4-hydroxypiperidin-1-yl)phenyl]-N,4-dimethyl-8-(trifluoromethoxy)-4,5-dihydro-2,3-benzodiazepine-3-carboxamide?
The InChIKey is CCPXGRWZGNSKFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N4O3/c1-16-13-17-3-8-22(34-24(25,26)27)14-18(17)15-28-31(16)23(33)29(2)19-4-6-20(7-5-19)30-11-9-21(32)10-12-30/h3-8,14-16,21,32H,9-13H2,1-2H3.
What are the key properties of N-[4-(4-hydroxypiperidin-1-yl)phenyl]-N,4-dimethyl-8-(trifluoromethoxy)-4,5-dihydro-2,3-benzodiazepine-3-carboxamide?
N-[4-(4-hydroxypiperidin-1-yl)phenyl]-N,4-dimethyl-8-(trifluoromethoxy)-4,5-dihydro-2,3-benzodiazepine-3-carboxamide has a molecular weight of 476.50 g/mol, XLogP of 4.38, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-hydroxypiperidin-1-yl)phenyl]-N,4-dimethyl-8-(trifluoromethoxy)-4,5-dihydro-2,3-benzodiazepine-3-carboxamide is sourced from PubChem (CID 90041272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).