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

C25H25ClF6N4O3 — CID 90083253

IUPACN-[(3S)-5-(3-chlorophenyl)-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]-2,2-bis(3,3,3-trifluoropropyl)butanediamide
SMILESNC(=O)CC(CCC(F)(F)F)(CCC(F)(F)F)C(=O)N[C@H]1CN(c2cccc(Cl)c2)c2ccccc2NC1=O
InChIInChI=1S/C25H25ClF6N4O3/c26-15-4-3-5-16(12-15)36-14-18(21(38)34-17-6-1-2-7-19(17)36)35-22(39)23(13-20(33)37,8-10-24(27,28)29)9-11-25(30,31)32/h1-7,12,18H,8-11,13-14H2,(H2,33,37)(H,34,38)(H,35,39)/t18-/m0/s1
InChIKeyWXOUDVWIODWTHP-SFHVURJKSA-N
MW578.94 g/mol
LogP5.46
Rot. Bonds9

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

N-[(3S)-5-(3-chlorophenyl)-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]-2,2-bis(3,3,3-trifluoropropyl)butanediamide (PubChem CID 90083253) has the molecular formula C25H25ClF6N4O3 and a molecular weight of 578.94 g/mol. Its IUPAC name is N-[(3S)-5-(3-chlorophenyl)-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]-2,2-bis(3,3,3-trifluoropropyl)butanediamide.

Molecular Properties

Compound NameN-[(3S)-5-(3-chlorophenyl)-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]-2,2-bis(3,3,3-trifluoropropyl)butanediamide
PubChem CID90083253
Molecular FormulaC25H25ClF6N4O3
Molecular Weight578.94 g/mol
Exact Mass578.15
IUPAC NameN-[(3S)-5-(3-chlorophenyl)-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]-2,2-bis(3,3,3-trifluoropropyl)butanediamide
SMILESNC(=O)CC(CCC(F)(F)F)(CCC(F)(F)F)C(=O)N[C@H]1CN(c2cccc(Cl)c2)c2ccccc2NC1=O
InChIInChI=1S/C25H25ClF6N4O3/c26-15-4-3-5-16(12-15)36-14-18(21(38)34-17-6-1-2-7-19(17)36)35-22(39)23(13-20(33)37,8-10-24(27,28)29)9-11-25(30,31)32/h1-7,12,18H,8-11,13-14H2,(H2,33,37)(H,34,38)(H,35,39)/t18-/m0/s1
InChIKeyWXOUDVWIODWTHP-SFHVURJKSA-N
XLogP5.46
TPSA104.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.94
LogP ≤ 55.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze N-[(3S)-5-(3-chlorophenyl)-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]-2,2-bis(3,3,3-trifluoropropyl)butanediamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-5-(3-chlorophenyl)-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]-2,2-bis(3,3,3-trifluoropropyl)butanediamide?
The IUPAC name of N-[(3S)-5-(3-chlorophenyl)-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]-2,2-bis(3,3,3-trifluoropropyl)butanediamide (CID 90083253) is N-[(3S)-5-(3-chlorophenyl)-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]-2,2-bis(3,3,3-trifluoropropyl)butanediamide.
What is the SMILES notation for N-[(3S)-5-(3-chlorophenyl)-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]-2,2-bis(3,3,3-trifluoropropyl)butanediamide?
The canonical SMILES for N-[(3S)-5-(3-chlorophenyl)-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]-2,2-bis(3,3,3-trifluoropropyl)butanediamide is NC(=O)CC(CCC(F)(F)F)(CCC(F)(F)F)C(=O)N[C@H]1CN(c2cccc(Cl)c2)c2ccccc2NC1=O.
What is the InChIKey of N-[(3S)-5-(3-chlorophenyl)-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]-2,2-bis(3,3,3-trifluoropropyl)butanediamide?
The InChIKey is WXOUDVWIODWTHP-SFHVURJKSA-N. The full InChI is InChI=1S/C25H25ClF6N4O3/c26-15-4-3-5-16(12-15)36-14-18(21(38)34-17-6-1-2-7-19(17)36)35-22(39)23(13-20(33)37,8-10-24(27,28)29)9-11-25(30,31)32/h1-7,12,18H,8-11,13-14H2,(H2,33,37)(H,34,38)(H,35,39)/t18-/m0/s1.
What are the key properties of N-[(3S)-5-(3-chlorophenyl)-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]-2,2-bis(3,3,3-trifluoropropyl)butanediamide?
N-[(3S)-5-(3-chlorophenyl)-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]-2,2-bis(3,3,3-trifluoropropyl)butanediamide has a molecular weight of 578.94 g/mol, XLogP of 5.46, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-5-(3-chlorophenyl)-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]-2,2-bis(3,3,3-trifluoropropyl)butanediamide is sourced from PubChem (CID 90083253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).