N-[(3S)-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-3-yl]-2-[[2-(2,4,5-trifluorophenyl)acetyl]amino]propanamide

C27H25F3N4O2 — CID 174415702

IUPACN-[(3S)-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-3-yl]-2-[[2-(2,4,5-trifluorophenyl)acetyl]amino]propanamide
SMILESCC(NC(=O)Cc1cc(F)c(F)cc1F)C(=O)N[C@@H]1CN(C)c2ccccc2C(c2ccccc2)=N1
InChIInChI=1S/C27H25F3N4O2/c1-16(31-25(35)13-18-12-21(29)22(30)14-20(18)28)27(36)33-24-15-34(2)23-11-7-6-10-19(23)26(32-24)17-8-4-3-5-9-17/h3-12,14,16,24H,13,15H2,1-2H3,(H,31,35)(H,33,36)/t16?,24-/m1/s1
InChIKeySGLWTWYDGRBTAU-OODIQHKMSA-N
MW494.52 g/mol
LogP3.58
Rot. Bonds6

About N-[(3S)-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-3-yl]-2-[[2-(2,4,5-trifluorophenyl)acetyl]amino]propanamide

N-[(3S)-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-3-yl]-2-[[2-(2,4,5-trifluorophenyl)acetyl]amino]propanamide (PubChem CID 174415702) has the molecular formula C27H25F3N4O2 and a molecular weight of 494.52 g/mol. Its IUPAC name is N-[(3S)-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-3-yl]-2-[[2-(2,4,5-trifluorophenyl)acetyl]amino]propanamide.

Molecular Properties

Compound NameN-[(3S)-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-3-yl]-2-[[2-(2,4,5-trifluorophenyl)acetyl]amino]propanamide
PubChem CID174415702
Molecular FormulaC27H25F3N4O2
Molecular Weight494.52 g/mol
Exact Mass494.19
IUPAC NameN-[(3S)-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-3-yl]-2-[[2-(2,4,5-trifluorophenyl)acetyl]amino]propanamide
SMILESCC(NC(=O)Cc1cc(F)c(F)cc1F)C(=O)N[C@@H]1CN(C)c2ccccc2C(c2ccccc2)=N1
InChIInChI=1S/C27H25F3N4O2/c1-16(31-25(35)13-18-12-21(29)22(30)14-20(18)28)27(36)33-24-15-34(2)23-11-7-6-10-19(23)26(32-24)17-8-4-3-5-9-17/h3-12,14,16,24H,13,15H2,1-2H3,(H,31,35)(H,33,36)/t16?,24-/m1/s1
InChIKeySGLWTWYDGRBTAU-OODIQHKMSA-N
XLogP3.58
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.52
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-3-yl]-2-[[2-(2,4,5-trifluorophenyl)acetyl]amino]propanamide?
The IUPAC name of N-[(3S)-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-3-yl]-2-[[2-(2,4,5-trifluorophenyl)acetyl]amino]propanamide (CID 174415702) is N-[(3S)-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-3-yl]-2-[[2-(2,4,5-trifluorophenyl)acetyl]amino]propanamide.
What is the SMILES notation for N-[(3S)-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-3-yl]-2-[[2-(2,4,5-trifluorophenyl)acetyl]amino]propanamide?
The canonical SMILES for N-[(3S)-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-3-yl]-2-[[2-(2,4,5-trifluorophenyl)acetyl]amino]propanamide is CC(NC(=O)Cc1cc(F)c(F)cc1F)C(=O)N[C@@H]1CN(C)c2ccccc2C(c2ccccc2)=N1.
What is the InChIKey of N-[(3S)-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-3-yl]-2-[[2-(2,4,5-trifluorophenyl)acetyl]amino]propanamide?
The InChIKey is SGLWTWYDGRBTAU-OODIQHKMSA-N. The full InChI is InChI=1S/C27H25F3N4O2/c1-16(31-25(35)13-18-12-21(29)22(30)14-20(18)28)27(36)33-24-15-34(2)23-11-7-6-10-19(23)26(32-24)17-8-4-3-5-9-17/h3-12,14,16,24H,13,15H2,1-2H3,(H,31,35)(H,33,36)/t16?,24-/m1/s1.
What are the key properties of N-[(3S)-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-3-yl]-2-[[2-(2,4,5-trifluorophenyl)acetyl]amino]propanamide?
N-[(3S)-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-3-yl]-2-[[2-(2,4,5-trifluorophenyl)acetyl]amino]propanamide has a molecular weight of 494.52 g/mol, XLogP of 3.58, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-3-yl]-2-[[2-(2,4,5-trifluorophenyl)acetyl]amino]propanamide is sourced from PubChem (CID 174415702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).