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

C26H27F3N4O3 — CID 118255661

IUPAC7-[6-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-N-ethyl-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide
SMILESCCNC(=O)N1CCN(c2ccc(C(F)(F)F)cc2)c2ccc(-c3cccc([C@H](O)CO)n3)cc2C1
InChIInChI=1S/C26H27F3N4O3/c1-2-30-25(36)32-12-13-33(20-9-7-19(8-10-20)26(27,28)29)23-11-6-17(14-18(23)15-32)21-4-3-5-22(31-21)24(35)16-34/h3-11,14,24,34-35H,2,12-13,15-16H2,1H3,(H,30,36)/t24-/m1/s1
InChIKeyBUSCEHFTSTUANR-XMMPIXPASA-N
MW500.52 g/mol
LogP4.48
Rot. Bonds5

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

7-[6-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-N-ethyl-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide (PubChem CID 118255661) has the molecular formula C26H27F3N4O3 and a molecular weight of 500.52 g/mol. Its IUPAC name is 7-[6-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-N-ethyl-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide.

Molecular Properties

Compound Name7-[6-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-N-ethyl-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide
PubChem CID118255661
Molecular FormulaC26H27F3N4O3
Molecular Weight500.52 g/mol
Exact Mass500.20
IUPAC Name7-[6-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-N-ethyl-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide
SMILESCCNC(=O)N1CCN(c2ccc(C(F)(F)F)cc2)c2ccc(-c3cccc([C@H](O)CO)n3)cc2C1
InChIInChI=1S/C26H27F3N4O3/c1-2-30-25(36)32-12-13-33(20-9-7-19(8-10-20)26(27,28)29)23-11-6-17(14-18(23)15-32)21-4-3-5-22(31-21)24(35)16-34/h3-11,14,24,34-35H,2,12-13,15-16H2,1H3,(H,30,36)/t24-/m1/s1
InChIKeyBUSCEHFTSTUANR-XMMPIXPASA-N
XLogP4.48
TPSA88.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.52
LogP ≤ 54.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[6-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-N-ethyl-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]-N-ethyl-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide (CID 118255661) is 7-[6-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-N-ethyl-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]-N-ethyl-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]-N-ethyl-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide is CCNC(=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]-N-ethyl-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide?
The InChIKey is BUSCEHFTSTUANR-XMMPIXPASA-N. The full InChI is InChI=1S/C26H27F3N4O3/c1-2-30-25(36)32-12-13-33(20-9-7-19(8-10-20)26(27,28)29)23-11-6-17(14-18(23)15-32)21-4-3-5-22(31-21)24(35)16-34/h3-11,14,24,34-35H,2,12-13,15-16H2,1H3,(H,30,36)/t24-/m1/s1.
What are the key properties of 7-[6-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-N-ethyl-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide?
7-[6-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-N-ethyl-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide has a molecular weight of 500.52 g/mol, XLogP of 4.48, 5 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]-N-ethyl-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide is sourced from PubChem (CID 118255661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).