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

C28H30F3N3O4 — CID 118267013

IUPACtert-butyl 7-[6-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(C(F)(F)F)cc2)c2ccc(-c3cccc([C@H](O)CO)n3)cc2C1
InChIInChI=1S/C28H30F3N3O4/c1-27(2,3)38-26(37)33-13-14-34(21-10-8-20(9-11-21)28(29,30)31)24-12-7-18(15-19(24)16-33)22-5-4-6-23(32-22)25(36)17-35/h4-12,15,25,35-36H,13-14,16-17H2,1-3H3/t25-/m1/s1
InChIKeyNQTHIHLOHIXQGU-RUZDIDTESA-N
MW529.56 g/mol
LogP5.68
Rot. Bonds4

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

tert-butyl 7-[6-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate (PubChem CID 118267013) has the molecular formula C28H30F3N3O4 and a molecular weight of 529.56 g/mol. Its IUPAC name is tert-butyl 7-[6-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[6-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate
PubChem CID118267013
Molecular FormulaC28H30F3N3O4
Molecular Weight529.56 g/mol
Exact Mass529.22
IUPAC Nametert-butyl 7-[6-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(C(F)(F)F)cc2)c2ccc(-c3cccc([C@H](O)CO)n3)cc2C1
InChIInChI=1S/C28H30F3N3O4/c1-27(2,3)38-26(37)33-13-14-34(21-10-8-20(9-11-21)28(29,30)31)24-12-7-18(15-19(24)16-33)22-5-4-6-23(32-22)25(36)17-35/h4-12,15,25,35-36H,13-14,16-17H2,1-3H3/t25-/m1/s1
InChIKeyNQTHIHLOHIXQGU-RUZDIDTESA-N
XLogP5.68
TPSA86.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.56
LogP ≤ 55.68
H-Bond Donors ≤ 52
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]acetamide
CID 118255664
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
tert-butyl 7-bromo-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate
CID 118266948
(1S)-1-[6-[1-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-quinolin-6-yl]-2-pyridinyl]ethane-1,2-diol
CID 91826256
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
tert-butyl 7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 57366402
tert-butyl 4-[2-phenylsulfanyl-4-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 141465612
tert-butyl 4-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylate
CID 178151027
tert-butyl 1-(1-methylindol-5-yl)-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate
CID 91026748
(1R)-1-[6-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-2-pyridinyl]ethane-1,2-diol
CID 56943336
tert-butyl 1-(3,4-dichlorophenyl)-7-imidazol-1-yl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate
CID 91418643

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[6-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate?
The IUPAC name of 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) is tert-butyl 7-[6-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate.
What is the SMILES notation for tert-butyl 7-[6-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate?
The canonical SMILES for tert-butyl 7-[6-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc(C(F)(F)F)cc2)c2ccc(-c3cccc([C@H](O)CO)n3)cc2C1.
What is the InChIKey of tert-butyl 7-[6-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate?
The InChIKey is NQTHIHLOHIXQGU-RUZDIDTESA-N. The full InChI is InChI=1S/C28H30F3N3O4/c1-27(2,3)38-26(37)33-13-14-34(21-10-8-20(9-11-21)28(29,30)31)24-12-7-18(15-19(24)16-33)22-5-4-6-23(32-22)25(36)17-35/h4-12,15,25,35-36H,13-14,16-17H2,1-3H3/t25-/m1/s1.
What are the key properties of tert-butyl 7-[6-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate?
tert-butyl 7-[6-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate has a molecular weight of 529.56 g/mol, XLogP of 5.68, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[6-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate is sourced from PubChem (CID 118267013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).