N-[4-[2-[(1-ethylpyrrolidin-2-yl)methylamino]-6-oxo-11-(trifluoromethyl)-5,7-dihydrobenzimidazolo[1,2-d][1,4]benzodiazepin-7-yl]butyl]-2,2,2-trifluoroacetamide

C29H32F6N6O2 — CID 135557776

IUPACN-[4-[2-[(1-ethylpyrrolidin-2-yl)methylamino]-6-oxo-11-(trifluoromethyl)-5,7-dihydrobenzimidazolo[1,2-d][1,4]benzodiazepin-7-yl]butyl]-2,2,2-trifluoroacetamide
SMILESCCN1CCCC1CNc1ccc2c(c1)-c1nc3cc(C(F)(F)F)ccc3n1C(CCCCNC(=O)C(F)(F)F)C(=O)N2
InChIInChI=1S/C29H32F6N6O2/c1-2-40-13-5-6-19(40)16-37-18-9-10-21-20(15-18)25-38-22-14-17(28(30,31)32)8-11-23(22)41(25)24(26(42)39-21)7-3-4-12-36-27(43)29(33,34)35/h8-11,14-15,19,24,37H,2-7,12-13,16H2,1H3,(H,36,43)(H,39,42)
InChIKeyMWRFQRGGZRKJGF-UHFFFAOYSA-N
MW610.60 g/mol
LogP5.96
Rot. Bonds9

About N-[4-[2-[(1-ethylpyrrolidin-2-yl)methylamino]-6-oxo-11-(trifluoromethyl)-5,7-dihydrobenzimidazolo[1,2-d][1,4]benzodiazepin-7-yl]butyl]-2,2,2-trifluoroacetamide

N-[4-[2-[(1-ethylpyrrolidin-2-yl)methylamino]-6-oxo-11-(trifluoromethyl)-5,7-dihydrobenzimidazolo[1,2-d][1,4]benzodiazepin-7-yl]butyl]-2,2,2-trifluoroacetamide (PubChem CID 135557776) has the molecular formula C29H32F6N6O2 and a molecular weight of 610.60 g/mol. Its IUPAC name is N-[4-[2-[(1-ethylpyrrolidin-2-yl)methylamino]-6-oxo-11-(trifluoromethyl)-5,7-dihydrobenzimidazolo[1,2-d][1,4]benzodiazepin-7-yl]butyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[4-[2-[(1-ethylpyrrolidin-2-yl)methylamino]-6-oxo-11-(trifluoromethyl)-5,7-dihydrobenzimidazolo[1,2-d][1,4]benzodiazepin-7-yl]butyl]-2,2,2-trifluoroacetamide
PubChem CID135557776
Molecular FormulaC29H32F6N6O2
Molecular Weight610.60 g/mol
Exact Mass610.25
IUPAC NameN-[4-[2-[(1-ethylpyrrolidin-2-yl)methylamino]-6-oxo-11-(trifluoromethyl)-5,7-dihydrobenzimidazolo[1,2-d][1,4]benzodiazepin-7-yl]butyl]-2,2,2-trifluoroacetamide
SMILESCCN1CCCC1CNc1ccc2c(c1)-c1nc3cc(C(F)(F)F)ccc3n1C(CCCCNC(=O)C(F)(F)F)C(=O)N2
InChIInChI=1S/C29H32F6N6O2/c1-2-40-13-5-6-19(40)16-37-18-9-10-21-20(15-18)25-38-22-14-17(28(30,31)32)8-11-23(22)41(25)24(26(42)39-21)7-3-4-12-36-27(43)29(33,34)35/h8-11,14-15,19,24,37H,2-7,12-13,16H2,1H3,(H,36,43)(H,39,42)
InChIKeyMWRFQRGGZRKJGF-UHFFFAOYSA-N
XLogP5.96
TPSA91.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.60
LogP ≤ 55.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[(1-ethylpyrrolidin-2-yl)methylamino]-6-oxo-11-(trifluoromethyl)-5,7-dihydrobenzimidazolo[1,2-d][1,4]benzodiazepin-7-yl]butyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[4-[2-[(1-ethylpyrrolidin-2-yl)methylamino]-6-oxo-11-(trifluoromethyl)-5,7-dihydrobenzimidazolo[1,2-d][1,4]benzodiazepin-7-yl]butyl]-2,2,2-trifluoroacetamide (CID 135557776) is N-[4-[2-[(1-ethylpyrrolidin-2-yl)methylamino]-6-oxo-11-(trifluoromethyl)-5,7-dihydrobenzimidazolo[1,2-d][1,4]benzodiazepin-7-yl]butyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[4-[2-[(1-ethylpyrrolidin-2-yl)methylamino]-6-oxo-11-(trifluoromethyl)-5,7-dihydrobenzimidazolo[1,2-d][1,4]benzodiazepin-7-yl]butyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[4-[2-[(1-ethylpyrrolidin-2-yl)methylamino]-6-oxo-11-(trifluoromethyl)-5,7-dihydrobenzimidazolo[1,2-d][1,4]benzodiazepin-7-yl]butyl]-2,2,2-trifluoroacetamide is CCN1CCCC1CNc1ccc2c(c1)-c1nc3cc(C(F)(F)F)ccc3n1C(CCCCNC(=O)C(F)(F)F)C(=O)N2.
What is the InChIKey of N-[4-[2-[(1-ethylpyrrolidin-2-yl)methylamino]-6-oxo-11-(trifluoromethyl)-5,7-dihydrobenzimidazolo[1,2-d][1,4]benzodiazepin-7-yl]butyl]-2,2,2-trifluoroacetamide?
The InChIKey is MWRFQRGGZRKJGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F6N6O2/c1-2-40-13-5-6-19(40)16-37-18-9-10-21-20(15-18)25-38-22-14-17(28(30,31)32)8-11-23(22)41(25)24(26(42)39-21)7-3-4-12-36-27(43)29(33,34)35/h8-11,14-15,19,24,37H,2-7,12-13,16H2,1H3,(H,36,43)(H,39,42).
What are the key properties of N-[4-[2-[(1-ethylpyrrolidin-2-yl)methylamino]-6-oxo-11-(trifluoromethyl)-5,7-dihydrobenzimidazolo[1,2-d][1,4]benzodiazepin-7-yl]butyl]-2,2,2-trifluoroacetamide?
N-[4-[2-[(1-ethylpyrrolidin-2-yl)methylamino]-6-oxo-11-(trifluoromethyl)-5,7-dihydrobenzimidazolo[1,2-d][1,4]benzodiazepin-7-yl]butyl]-2,2,2-trifluoroacetamide has a molecular weight of 610.60 g/mol, XLogP of 5.96, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[(1-ethylpyrrolidin-2-yl)methylamino]-6-oxo-11-(trifluoromethyl)-5,7-dihydrobenzimidazolo[1,2-d][1,4]benzodiazepin-7-yl]butyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 135557776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).