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

C25H25F3N4O3 — CID 118255664

IUPAC2-[7-[6-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]acetamide
SMILESNC(=O)CN1CCN(c2ccc(C(F)(F)F)cc2)c2ccc(-c3cccc([C@H](O)CO)n3)cc2C1
InChIInChI=1S/C25H25F3N4O3/c26-25(27,28)18-5-7-19(8-6-18)32-11-10-31(14-24(29)35)13-17-12-16(4-9-22(17)32)20-2-1-3-21(30-20)23(34)15-33/h1-9,12,23,33-34H,10-11,13-15H2,(H2,29,35)/t23-/m1/s1
InChIKeyJZIOFLIRALQRJW-HSZRJFAPSA-N
MW486.49 g/mol
LogP3.23
Rot. Bonds6

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

2-[7-[6-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]acetamide (PubChem CID 118255664) has the molecular formula C25H25F3N4O3 and a molecular weight of 486.49 g/mol. Its IUPAC name is 2-[7-[6-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]acetamide.

Molecular Properties

Compound Name2-[7-[6-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]acetamide
PubChem CID118255664
Molecular FormulaC25H25F3N4O3
Molecular Weight486.49 g/mol
Exact Mass486.19
IUPAC Name2-[7-[6-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]acetamide
SMILESNC(=O)CN1CCN(c2ccc(C(F)(F)F)cc2)c2ccc(-c3cccc([C@H](O)CO)n3)cc2C1
InChIInChI=1S/C25H25F3N4O3/c26-25(27,28)18-5-7-19(8-6-18)32-11-10-31(14-24(29)35)13-17-12-16(4-9-22(17)32)20-2-1-3-21(30-20)23(34)15-33/h1-9,12,23,33-34H,10-11,13-15H2,(H2,29,35)/t23-/m1/s1
InChIKeyJZIOFLIRALQRJW-HSZRJFAPSA-N
XLogP3.23
TPSA102.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.49
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[7-[6-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]acetonitrile
CID 118255675
7-[6-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-N-ethyl-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide
CID 118255661
tert-butyl 7-[6-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate
CID 118267013
1-[6-[1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-4,1-benzoxazepin-7-yl]-2-pyridinyl]ethane-1,2-diol
CID 123852940
1-[7-[6-(1,2-dihydroxyethyl)-2-pyridinyl]-1-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]ethanone
CID 118255638
6-[4-prop-2-enyl-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepin-7-yl]pyridine-2-carboxamide
CID 118266989
2-[8-[6-(1,2-dihydroxyethyl)-2-pyridinyl]-3-(trifluoromethyl)-6H-benzo[b][1,4]benzoxazepin-5-yl]acetamide
CID 118158980
(1S)-1-[6-[1-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-quinolin-6-yl]-2-pyridinyl]ethane-1,2-diol
CID 91826256
(1S)-1-[6-[4-[4-(trifluoromethyl)phenoxy]phenyl]-2-pyridinyl]ethane-1,2-diol
CID 56943275
(1R)-1-[6-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-2-pyridinyl]ethane-1,2-diol
CID 56943336
1-[2-[4-[6-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]phenoxy]-5-(trifluoromethyl)phenyl]-2-(1,3-thiazol-2-yl)ethanone
CID 159160043
1-pyridin-2-yl-2-[7-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
CID 71487498

Frequently Asked Questions

What is the IUPAC name of 2-[7-[6-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]acetamide?
The IUPAC name of 2-[7-[6-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]acetamide (CID 118255664) is 2-[7-[6-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]acetamide.
What is the SMILES notation for 2-[7-[6-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]acetamide?
The canonical SMILES for 2-[7-[6-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]acetamide is NC(=O)CN1CCN(c2ccc(C(F)(F)F)cc2)c2ccc(-c3cccc([C@H](O)CO)n3)cc2C1.
What is the InChIKey of 2-[7-[6-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]acetamide?
The InChIKey is JZIOFLIRALQRJW-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H25F3N4O3/c26-25(27,28)18-5-7-19(8-6-18)32-11-10-31(14-24(29)35)13-17-12-16(4-9-22(17)32)20-2-1-3-21(30-20)23(34)15-33/h1-9,12,23,33-34H,10-11,13-15H2,(H2,29,35)/t23-/m1/s1.
What are the key properties of 2-[7-[6-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]acetamide?
2-[7-[6-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]acetamide has a molecular weight of 486.49 g/mol, XLogP of 3.23, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[6-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]acetamide is sourced from PubChem (CID 118255664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).