N-[1-(cyclopropylmethyl)-5-(4-methoxyphenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-2-(3,3,3-trifluoropropyl)butanediamide;1,1,1-trifluoropropane

C30H34F6N4O4 — CID 144593149

IUPACN-[1-(cyclopropylmethyl)-5-(4-methoxyphenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-2-(3,3,3-trifluoropropyl)butanediamide;1,1,1-trifluoropropane
SMILESCCC(F)(F)F.COc1ccc(C2=NC(NC(=O)C(CCC(F)(F)F)CC(N)=O)C(=O)N(CC3CC3)c3ccccc32)cc1
InChIInChI=1S/C27H29F3N4O4.C3H5F3/c1-38-19-10-8-17(9-11-19)23-20-4-2-3-5-21(20)34(15-16-6-7-16)26(37)24(32-23)33-25(36)18(14-22(31)35)12-13-27(28,29)30;1-2-3(4,5)6/h2-5,8-11,16,18,24H,6-7,12-15H2,1H3,(H2,31,35)(H,33,36);2H2,1H3
InChIKeyXEHUHOPVPRQJIL-UHFFFAOYSA-N
MW628.61 g/mol
LogP5.52
Rot. Bonds10

About N-[1-(cyclopropylmethyl)-5-(4-methoxyphenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-2-(3,3,3-trifluoropropyl)butanediamide;1,1,1-trifluoropropane

N-[1-(cyclopropylmethyl)-5-(4-methoxyphenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-2-(3,3,3-trifluoropropyl)butanediamide;1,1,1-trifluoropropane (PubChem CID 144593149) has the molecular formula C30H34F6N4O4 and a molecular weight of 628.61 g/mol. Its IUPAC name is N-[1-(cyclopropylmethyl)-5-(4-methoxyphenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-2-(3,3,3-trifluoropropyl)butanediamide;1,1,1-trifluoropropane.

Molecular Properties

Compound NameN-[1-(cyclopropylmethyl)-5-(4-methoxyphenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-2-(3,3,3-trifluoropropyl)butanediamide;1,1,1-trifluoropropane
PubChem CID144593149
Molecular FormulaC30H34F6N4O4
Molecular Weight628.61 g/mol
Exact Mass628.25
IUPAC NameN-[1-(cyclopropylmethyl)-5-(4-methoxyphenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-2-(3,3,3-trifluoropropyl)butanediamide;1,1,1-trifluoropropane
SMILESCCC(F)(F)F.COc1ccc(C2=NC(NC(=O)C(CCC(F)(F)F)CC(N)=O)C(=O)N(CC3CC3)c3ccccc32)cc1
InChIInChI=1S/C27H29F3N4O4.C3H5F3/c1-38-19-10-8-17(9-11-19)23-20-4-2-3-5-21(20)34(15-16-6-7-16)26(37)24(32-23)33-25(36)18(14-22(31)35)12-13-27(28,29)30;1-2-3(4,5)6/h2-5,8-11,16,18,24H,6-7,12-15H2,1H3,(H2,31,35)(H,33,36);2H2,1H3
InChIKeyXEHUHOPVPRQJIL-UHFFFAOYSA-N
XLogP5.52
TPSA114.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.61
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-(cyclopropylmethyl)-5-(4-methoxyphenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-2-(3,3,3-trifluoropropyl)butanediamide;1,1,1-trifluoropropane?
The IUPAC name of N-[1-(cyclopropylmethyl)-5-(4-methoxyphenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-2-(3,3,3-trifluoropropyl)butanediamide;1,1,1-trifluoropropane (CID 144593149) is N-[1-(cyclopropylmethyl)-5-(4-methoxyphenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-2-(3,3,3-trifluoropropyl)butanediamide;1,1,1-trifluoropropane.
What is the SMILES notation for N-[1-(cyclopropylmethyl)-5-(4-methoxyphenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-2-(3,3,3-trifluoropropyl)butanediamide;1,1,1-trifluoropropane?
The canonical SMILES for N-[1-(cyclopropylmethyl)-5-(4-methoxyphenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-2-(3,3,3-trifluoropropyl)butanediamide;1,1,1-trifluoropropane is CCC(F)(F)F.COc1ccc(C2=NC(NC(=O)C(CCC(F)(F)F)CC(N)=O)C(=O)N(CC3CC3)c3ccccc32)cc1.
What is the InChIKey of N-[1-(cyclopropylmethyl)-5-(4-methoxyphenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-2-(3,3,3-trifluoropropyl)butanediamide;1,1,1-trifluoropropane?
The InChIKey is XEHUHOPVPRQJIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N4O4.C3H5F3/c1-38-19-10-8-17(9-11-19)23-20-4-2-3-5-21(20)34(15-16-6-7-16)26(37)24(32-23)33-25(36)18(14-22(31)35)12-13-27(28,29)30;1-2-3(4,5)6/h2-5,8-11,16,18,24H,6-7,12-15H2,1H3,(H2,31,35)(H,33,36);2H2,1H3.
What are the key properties of N-[1-(cyclopropylmethyl)-5-(4-methoxyphenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-2-(3,3,3-trifluoropropyl)butanediamide;1,1,1-trifluoropropane?
N-[1-(cyclopropylmethyl)-5-(4-methoxyphenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-2-(3,3,3-trifluoropropyl)butanediamide;1,1,1-trifluoropropane has a molecular weight of 628.61 g/mol, XLogP of 5.52, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(cyclopropylmethyl)-5-(4-methoxyphenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-2-(3,3,3-trifluoropropyl)butanediamide;1,1,1-trifluoropropane is sourced from PubChem (CID 144593149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).