N'-[(3S)-9-methoxy-5-(3-methylphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2,3-bis(3,3,3-trifluoropropyl)butanediamide

C27H28F6N4O4 — CID 140636634

IUPACN'-[(3S)-9-methoxy-5-(3-methylphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2,3-bis(3,3,3-trifluoropropyl)butanediamide
SMILESCOc1cccc2c1NC(=O)[C@@H](NC(=O)C(CCC(F)(F)F)C(CCC(F)(F)F)C(N)=O)N=C2c1cccc(C)c1
InChIInChI=1S/C27H28F6N4O4/c1-14-5-3-6-15(13-14)20-18-7-4-8-19(41-2)21(18)36-25(40)23(35-20)37-24(39)17(10-12-27(31,32)33)16(22(34)38)9-11-26(28,29)30/h3-8,13,16-17,23H,9-12H2,1-2H3,(H2,34,38)(H,36,40)(H,37,39)/t16?,17?,23-/m1/s1
InChIKeyNVACINZDYAXFIA-PVWAMWICSA-N
MW586.53 g/mol
LogP4.64
Rot. Bonds10

About N'-[(3S)-9-methoxy-5-(3-methylphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2,3-bis(3,3,3-trifluoropropyl)butanediamide

N'-[(3S)-9-methoxy-5-(3-methylphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2,3-bis(3,3,3-trifluoropropyl)butanediamide (PubChem CID 140636634) has the molecular formula C27H28F6N4O4 and a molecular weight of 586.53 g/mol. Its IUPAC name is N'-[(3S)-9-methoxy-5-(3-methylphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2,3-bis(3,3,3-trifluoropropyl)butanediamide.

Molecular Properties

Compound NameN'-[(3S)-9-methoxy-5-(3-methylphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2,3-bis(3,3,3-trifluoropropyl)butanediamide
PubChem CID140636634
Molecular FormulaC27H28F6N4O4
Molecular Weight586.53 g/mol
Exact Mass586.20
IUPAC NameN'-[(3S)-9-methoxy-5-(3-methylphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2,3-bis(3,3,3-trifluoropropyl)butanediamide
SMILESCOc1cccc2c1NC(=O)[C@@H](NC(=O)C(CCC(F)(F)F)C(CCC(F)(F)F)C(N)=O)N=C2c1cccc(C)c1
InChIInChI=1S/C27H28F6N4O4/c1-14-5-3-6-15(13-14)20-18-7-4-8-19(41-2)21(18)36-25(40)23(35-20)37-24(39)17(10-12-27(31,32)33)16(22(34)38)9-11-26(28,29)30/h3-8,13,16-17,23H,9-12H2,1-2H3,(H2,34,38)(H,36,40)(H,37,39)/t16?,17?,23-/m1/s1
InChIKeyNVACINZDYAXFIA-PVWAMWICSA-N
XLogP4.64
TPSA122.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.53
LogP ≤ 54.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N'-[(3S)-9-methoxy-5-(3-methylphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2,3-bis(3,3,3-trifluoropropyl)butanediamide?
The IUPAC name of N'-[(3S)-9-methoxy-5-(3-methylphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2,3-bis(3,3,3-trifluoropropyl)butanediamide (CID 140636634) is N'-[(3S)-9-methoxy-5-(3-methylphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2,3-bis(3,3,3-trifluoropropyl)butanediamide.
What is the SMILES notation for N'-[(3S)-9-methoxy-5-(3-methylphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2,3-bis(3,3,3-trifluoropropyl)butanediamide?
The canonical SMILES for N'-[(3S)-9-methoxy-5-(3-methylphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2,3-bis(3,3,3-trifluoropropyl)butanediamide is COc1cccc2c1NC(=O)[C@@H](NC(=O)C(CCC(F)(F)F)C(CCC(F)(F)F)C(N)=O)N=C2c1cccc(C)c1.
What is the InChIKey of N'-[(3S)-9-methoxy-5-(3-methylphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2,3-bis(3,3,3-trifluoropropyl)butanediamide?
The InChIKey is NVACINZDYAXFIA-PVWAMWICSA-N. The full InChI is InChI=1S/C27H28F6N4O4/c1-14-5-3-6-15(13-14)20-18-7-4-8-19(41-2)21(18)36-25(40)23(35-20)37-24(39)17(10-12-27(31,32)33)16(22(34)38)9-11-26(28,29)30/h3-8,13,16-17,23H,9-12H2,1-2H3,(H2,34,38)(H,36,40)(H,37,39)/t16?,17?,23-/m1/s1.
What are the key properties of N'-[(3S)-9-methoxy-5-(3-methylphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2,3-bis(3,3,3-trifluoropropyl)butanediamide?
N'-[(3S)-9-methoxy-5-(3-methylphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2,3-bis(3,3,3-trifluoropropyl)butanediamide has a molecular weight of 586.53 g/mol, XLogP of 4.64, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3S)-9-methoxy-5-(3-methylphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2,3-bis(3,3,3-trifluoropropyl)butanediamide is sourced from PubChem (CID 140636634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).