N'-[(3S)-6-chloro-1-(3-cyanophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepin-3-yl]-2,3-bis(3,3,3-trifluoropropyl)butanediamide

C26H24ClF6N5O3 — CID 140689600

IUPACN'-[(3S)-6-chloro-1-(3-cyanophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepin-3-yl]-2,3-bis(3,3,3-trifluoropropyl)butanediamide
SMILESN#Cc1cccc(N2C[C@H](NC(=O)C(CCC(F)(F)F)C(CCC(F)(F)F)C(N)=O)C(=O)Nc3c(Cl)cccc32)c1
InChIInChI=1S/C26H24ClF6N5O3/c27-18-5-2-6-20-21(18)37-24(41)19(13-38(20)15-4-1-3-14(11-15)12-34)36-23(40)17(8-10-26(31,32)33)16(22(35)39)7-9-25(28,29)30/h1-6,11,16-17,19H,7-10,13H2,(H2,35,39)(H,36,40)(H,37,41)/t16?,17?,19-/m0/s1
InChIKeyRYZQTMOVCPCZCA-TVPLGVNVSA-N
MW603.95 g/mol
LogP5.19
Rot. Bonds9

About N'-[(3S)-6-chloro-1-(3-cyanophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepin-3-yl]-2,3-bis(3,3,3-trifluoropropyl)butanediamide

N'-[(3S)-6-chloro-1-(3-cyanophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepin-3-yl]-2,3-bis(3,3,3-trifluoropropyl)butanediamide (PubChem CID 140689600) has the molecular formula C26H24ClF6N5O3 and a molecular weight of 603.95 g/mol. Its IUPAC name is N'-[(3S)-6-chloro-1-(3-cyanophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepin-3-yl]-2,3-bis(3,3,3-trifluoropropyl)butanediamide.

Molecular Properties

Compound NameN'-[(3S)-6-chloro-1-(3-cyanophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepin-3-yl]-2,3-bis(3,3,3-trifluoropropyl)butanediamide
PubChem CID140689600
Molecular FormulaC26H24ClF6N5O3
Molecular Weight603.95 g/mol
Exact Mass603.15
IUPAC NameN'-[(3S)-6-chloro-1-(3-cyanophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepin-3-yl]-2,3-bis(3,3,3-trifluoropropyl)butanediamide
SMILESN#Cc1cccc(N2C[C@H](NC(=O)C(CCC(F)(F)F)C(CCC(F)(F)F)C(N)=O)C(=O)Nc3c(Cl)cccc32)c1
InChIInChI=1S/C26H24ClF6N5O3/c27-18-5-2-6-20-21(18)37-24(41)19(13-38(20)15-4-1-3-14(11-15)12-34)36-23(40)17(8-10-26(31,32)33)16(22(35)39)7-9-25(28,29)30/h1-6,11,16-17,19H,7-10,13H2,(H2,35,39)(H,36,40)(H,37,41)/t16?,17?,19-/m0/s1
InChIKeyRYZQTMOVCPCZCA-TVPLGVNVSA-N
XLogP5.19
TPSA128.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.95
LogP ≤ 55.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N'-[(3S)-6-chloro-1-(3-cyanophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepin-3-yl]-2,3-bis(3,3,3-trifluoropropyl)butanediamide?
The IUPAC name of N'-[(3S)-6-chloro-1-(3-cyanophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepin-3-yl]-2,3-bis(3,3,3-trifluoropropyl)butanediamide (CID 140689600) is N'-[(3S)-6-chloro-1-(3-cyanophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepin-3-yl]-2,3-bis(3,3,3-trifluoropropyl)butanediamide.
What is the SMILES notation for N'-[(3S)-6-chloro-1-(3-cyanophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepin-3-yl]-2,3-bis(3,3,3-trifluoropropyl)butanediamide?
The canonical SMILES for N'-[(3S)-6-chloro-1-(3-cyanophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepin-3-yl]-2,3-bis(3,3,3-trifluoropropyl)butanediamide is N#Cc1cccc(N2C[C@H](NC(=O)C(CCC(F)(F)F)C(CCC(F)(F)F)C(N)=O)C(=O)Nc3c(Cl)cccc32)c1.
What is the InChIKey of N'-[(3S)-6-chloro-1-(3-cyanophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepin-3-yl]-2,3-bis(3,3,3-trifluoropropyl)butanediamide?
The InChIKey is RYZQTMOVCPCZCA-TVPLGVNVSA-N. The full InChI is InChI=1S/C26H24ClF6N5O3/c27-18-5-2-6-20-21(18)37-24(41)19(13-38(20)15-4-1-3-14(11-15)12-34)36-23(40)17(8-10-26(31,32)33)16(22(35)39)7-9-25(28,29)30/h1-6,11,16-17,19H,7-10,13H2,(H2,35,39)(H,36,40)(H,37,41)/t16?,17?,19-/m0/s1.
What are the key properties of N'-[(3S)-6-chloro-1-(3-cyanophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepin-3-yl]-2,3-bis(3,3,3-trifluoropropyl)butanediamide?
N'-[(3S)-6-chloro-1-(3-cyanophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepin-3-yl]-2,3-bis(3,3,3-trifluoropropyl)butanediamide has a molecular weight of 603.95 g/mol, XLogP of 5.19, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3S)-6-chloro-1-(3-cyanophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepin-3-yl]-2,3-bis(3,3,3-trifluoropropyl)butanediamide is sourced from PubChem (CID 140689600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).