7-[6-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide

C24H23F3N4O3 — CID 118255649

IUPAC7-[6-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide
SMILESNC(=O)N1CCN(c2ccc(C(F)(F)F)cc2)c2ccc(-c3cccc([C@H](O)CO)n3)cc2C1
InChIInChI=1S/C24H23F3N4O3/c25-24(26,27)17-5-7-18(8-6-17)31-11-10-30(23(28)34)13-16-12-15(4-9-21(16)31)19-2-1-3-20(29-19)22(33)14-32/h1-9,12,22,32-33H,10-11,13-14H2,(H2,28,34)/t22-/m1/s1
InChIKeyXVIJUQXXWONJQK-JOCHJYFZSA-N
MW472.47 g/mol
LogP3.83
Rot. Bonds4

About 7-[6-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide

7-[6-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide (PubChem CID 118255649) has the molecular formula C24H23F3N4O3 and a molecular weight of 472.47 g/mol. Its IUPAC name is 7-[6-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide.

Molecular Properties

Compound Name7-[6-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide
PubChem CID118255649
Molecular FormulaC24H23F3N4O3
Molecular Weight472.47 g/mol
Exact Mass472.17
IUPAC Name7-[6-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide
SMILESNC(=O)N1CCN(c2ccc(C(F)(F)F)cc2)c2ccc(-c3cccc([C@H](O)CO)n3)cc2C1
InChIInChI=1S/C24H23F3N4O3/c25-24(26,27)17-5-7-18(8-6-17)31-11-10-30(23(28)34)13-16-12-15(4-9-21(16)31)19-2-1-3-20(29-19)22(33)14-32/h1-9,12,22,32-33H,10-11,13-14H2,(H2,28,34)/t22-/m1/s1
InChIKeyXVIJUQXXWONJQK-JOCHJYFZSA-N
XLogP3.83
TPSA102.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.47
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 7-[6-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 91664340
CID 91664340
CID 118158981
CID 118158981
CID 118255624
CID 118255624
CID 118255642
CID 118255642
CID 118255664
CID 118255664
CID 118255669
CID 118255669
CID 118255675
CID 118255675
CID 91826256
CID 91826256
CID 118255614
CID 118255614
CID 118255626
CID 118255626
CID 118255627
CID 118255627
CID 118255628
CID 118255628

Frequently Asked Questions

What is the IUPAC name of 7-[6-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide?
The IUPAC name of 7-[6-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide (CID 118255649) is 7-[6-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide.
What is the SMILES notation for 7-[6-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide?
The canonical SMILES for 7-[6-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide is NC(=O)N1CCN(c2ccc(C(F)(F)F)cc2)c2ccc(-c3cccc([C@H](O)CO)n3)cc2C1.
What is the InChIKey of 7-[6-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide?
The InChIKey is XVIJUQXXWONJQK-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H23F3N4O3/c25-24(26,27)17-5-7-18(8-6-17)31-11-10-30(23(28)34)13-16-12-15(4-9-21(16)31)19-2-1-3-20(29-19)22(33)14-32/h1-9,12,22,32-33H,10-11,13-14H2,(H2,28,34)/t22-/m1/s1.
What are the key properties of 7-[6-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide?
7-[6-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide has a molecular weight of 472.47 g/mol, XLogP of 3.83, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[6-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide is sourced from PubChem (CID 118255649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).