N-[9-methoxy-2-oxo-5-[5-(trifluoromethyl)-2-pyridinyl]-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(3,3,3-trifluoropropyl)butanediamide;1,1,1-trifluoropropane

C26H26F9N5O4 — CID 144592795

IUPACN-[9-methoxy-2-oxo-5-[5-(trifluoromethyl)-2-pyridinyl]-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(3,3,3-trifluoropropyl)butanediamide;1,1,1-trifluoropropane
SMILESCCC(F)(F)F.COc1cccc2c1NC(=O)C(NC(=O)C(CCC(F)(F)F)CC(N)=O)N=C2c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C23H21F6N5O4.C3H5F3/c1-38-15-4-2-3-13-17(14-6-5-12(10-31-14)23(27,28)29)32-19(21(37)33-18(13)15)34-20(36)11(9-16(30)35)7-8-22(24,25)26;1-2-3(4,5)6/h2-6,10-11,19H,7-9H2,1H3,(H2,30,35)(H,33,37)(H,34,36);2H2,1H3
InChIKeyOIFQYVYTUOWXIR-UHFFFAOYSA-N
MW643.51 g/mol
LogP5.13
Rot. Bonds8

About N-[9-methoxy-2-oxo-5-[5-(trifluoromethyl)-2-pyridinyl]-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(3,3,3-trifluoropropyl)butanediamide;1,1,1-trifluoropropane

N-[9-methoxy-2-oxo-5-[5-(trifluoromethyl)-2-pyridinyl]-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(3,3,3-trifluoropropyl)butanediamide;1,1,1-trifluoropropane (PubChem CID 144592795) has the molecular formula C26H26F9N5O4 and a molecular weight of 643.51 g/mol. Its IUPAC name is N-[9-methoxy-2-oxo-5-[5-(trifluoromethyl)-2-pyridinyl]-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(3,3,3-trifluoropropyl)butanediamide;1,1,1-trifluoropropane.

Molecular Properties

Compound NameN-[9-methoxy-2-oxo-5-[5-(trifluoromethyl)-2-pyridinyl]-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(3,3,3-trifluoropropyl)butanediamide;1,1,1-trifluoropropane
PubChem CID144592795
Molecular FormulaC26H26F9N5O4
Molecular Weight643.51 g/mol
Exact Mass643.18
IUPAC NameN-[9-methoxy-2-oxo-5-[5-(trifluoromethyl)-2-pyridinyl]-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(3,3,3-trifluoropropyl)butanediamide;1,1,1-trifluoropropane
SMILESCCC(F)(F)F.COc1cccc2c1NC(=O)C(NC(=O)C(CCC(F)(F)F)CC(N)=O)N=C2c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C23H21F6N5O4.C3H5F3/c1-38-15-4-2-3-13-17(14-6-5-12(10-31-14)23(27,28)29)32-19(21(37)33-18(13)15)34-20(36)11(9-16(30)35)7-8-22(24,25)26;1-2-3(4,5)6/h2-6,10-11,19H,7-9H2,1H3,(H2,30,35)(H,33,37)(H,34,36);2H2,1H3
InChIKeyOIFQYVYTUOWXIR-UHFFFAOYSA-N
XLogP5.13
TPSA135.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.51
LogP ≤ 55.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[9-methoxy-2-oxo-5-[5-(trifluoromethyl)-2-pyridinyl]-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(3,3,3-trifluoropropyl)butanediamide;1,1,1-trifluoropropane with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[9-methoxy-2-oxo-5-[5-(trifluoromethyl)-2-pyridinyl]-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(3,3,3-trifluoropropyl)butanediamide;1,1,1-trifluoropropane?
The IUPAC name of N-[9-methoxy-2-oxo-5-[5-(trifluoromethyl)-2-pyridinyl]-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(3,3,3-trifluoropropyl)butanediamide;1,1,1-trifluoropropane (CID 144592795) is N-[9-methoxy-2-oxo-5-[5-(trifluoromethyl)-2-pyridinyl]-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(3,3,3-trifluoropropyl)butanediamide;1,1,1-trifluoropropane.
What is the SMILES notation for N-[9-methoxy-2-oxo-5-[5-(trifluoromethyl)-2-pyridinyl]-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(3,3,3-trifluoropropyl)butanediamide;1,1,1-trifluoropropane?
The canonical SMILES for N-[9-methoxy-2-oxo-5-[5-(trifluoromethyl)-2-pyridinyl]-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(3,3,3-trifluoropropyl)butanediamide;1,1,1-trifluoropropane is CCC(F)(F)F.COc1cccc2c1NC(=O)C(NC(=O)C(CCC(F)(F)F)CC(N)=O)N=C2c1ccc(C(F)(F)F)cn1.
What is the InChIKey of N-[9-methoxy-2-oxo-5-[5-(trifluoromethyl)-2-pyridinyl]-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(3,3,3-trifluoropropyl)butanediamide;1,1,1-trifluoropropane?
The InChIKey is OIFQYVYTUOWXIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F6N5O4.C3H5F3/c1-38-15-4-2-3-13-17(14-6-5-12(10-31-14)23(27,28)29)32-19(21(37)33-18(13)15)34-20(36)11(9-16(30)35)7-8-22(24,25)26;1-2-3(4,5)6/h2-6,10-11,19H,7-9H2,1H3,(H2,30,35)(H,33,37)(H,34,36);2H2,1H3.
What are the key properties of N-[9-methoxy-2-oxo-5-[5-(trifluoromethyl)-2-pyridinyl]-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(3,3,3-trifluoropropyl)butanediamide;1,1,1-trifluoropropane?
N-[9-methoxy-2-oxo-5-[5-(trifluoromethyl)-2-pyridinyl]-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(3,3,3-trifluoropropyl)butanediamide;1,1,1-trifluoropropane has a molecular weight of 643.51 g/mol, XLogP of 5.13, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-methoxy-2-oxo-5-[5-(trifluoromethyl)-2-pyridinyl]-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(3,3,3-trifluoropropyl)butanediamide;1,1,1-trifluoropropane is sourced from PubChem (CID 144592795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).