4-(2-oxo-1H-imidazol-3-yl)-N-[(3R)-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl]piperidine-1-carboxamide

C26H25F3N6O3 — CID 11692206

IUPAC4-(2-oxo-1H-imidazol-3-yl)-N-[(3R)-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl]piperidine-1-carboxamide
SMILESO=C(N[C@@H]1N=C(c2ccccc2)c2ccccc2N(CC(F)(F)F)C1=O)N1CCC(n2cc[nH]c2=O)CC1
InChIInChI=1S/C26H25F3N6O3/c27-26(28,29)16-35-20-9-5-4-8-19(20)21(17-6-2-1-3-7-17)31-22(23(35)36)32-25(38)33-13-10-18(11-14-33)34-15-12-30-24(34)37/h1-9,12,15,18,22H,10-11,13-14,16H2,(H,30,37)(H,32,38)/t22-/m0/s1
InChIKeyYVBCJVRZDRSRKK-QFIPXVFZSA-N
MW526.52 g/mol
LogP3.30
Rot. Bonds4

About 4-(2-oxo-1H-imidazol-3-yl)-N-[(3R)-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl]piperidine-1-carboxamide

4-(2-oxo-1H-imidazol-3-yl)-N-[(3R)-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl]piperidine-1-carboxamide (PubChem CID 11692206) has the molecular formula C26H25F3N6O3 and a molecular weight of 526.52 g/mol. Its IUPAC name is 4-(2-oxo-1H-imidazol-3-yl)-N-[(3R)-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl]piperidine-1-carboxamide.

Molecular Properties

Compound Name4-(2-oxo-1H-imidazol-3-yl)-N-[(3R)-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl]piperidine-1-carboxamide
PubChem CID11692206
Molecular FormulaC26H25F3N6O3
Molecular Weight526.52 g/mol
Exact Mass526.19
IUPAC Name4-(2-oxo-1H-imidazol-3-yl)-N-[(3R)-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl]piperidine-1-carboxamide
SMILESO=C(N[C@@H]1N=C(c2ccccc2)c2ccccc2N(CC(F)(F)F)C1=O)N1CCC(n2cc[nH]c2=O)CC1
InChIInChI=1S/C26H25F3N6O3/c27-26(28,29)16-35-20-9-5-4-8-19(20)21(17-6-2-1-3-7-17)31-22(23(35)36)32-25(38)33-13-10-18(11-14-33)34-15-12-30-24(34)37/h1-9,12,15,18,22H,10-11,13-14,16H2,(H,30,37)(H,32,38)/t22-/m0/s1
InChIKeyYVBCJVRZDRSRKK-QFIPXVFZSA-N
XLogP3.30
TPSA102.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.52
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2-oxo-1H-imidazol-3-yl)-N-[(3R)-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl]piperidine-1-carboxamide?
The IUPAC name of 4-(2-oxo-1H-imidazol-3-yl)-N-[(3R)-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl]piperidine-1-carboxamide (CID 11692206) is 4-(2-oxo-1H-imidazol-3-yl)-N-[(3R)-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl]piperidine-1-carboxamide.
What is the SMILES notation for 4-(2-oxo-1H-imidazol-3-yl)-N-[(3R)-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl]piperidine-1-carboxamide?
The canonical SMILES for 4-(2-oxo-1H-imidazol-3-yl)-N-[(3R)-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl]piperidine-1-carboxamide is O=C(N[C@@H]1N=C(c2ccccc2)c2ccccc2N(CC(F)(F)F)C1=O)N1CCC(n2cc[nH]c2=O)CC1.
What is the InChIKey of 4-(2-oxo-1H-imidazol-3-yl)-N-[(3R)-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl]piperidine-1-carboxamide?
The InChIKey is YVBCJVRZDRSRKK-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H25F3N6O3/c27-26(28,29)16-35-20-9-5-4-8-19(20)21(17-6-2-1-3-7-17)31-22(23(35)36)32-25(38)33-13-10-18(11-14-33)34-15-12-30-24(34)37/h1-9,12,15,18,22H,10-11,13-14,16H2,(H,30,37)(H,32,38)/t22-/m0/s1.
What are the key properties of 4-(2-oxo-1H-imidazol-3-yl)-N-[(3R)-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl]piperidine-1-carboxamide?
4-(2-oxo-1H-imidazol-3-yl)-N-[(3R)-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl]piperidine-1-carboxamide has a molecular weight of 526.52 g/mol, XLogP of 3.30, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-oxo-1H-imidazol-3-yl)-N-[(3R)-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl]piperidine-1-carboxamide is sourced from PubChem (CID 11692206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).