(2S)-2-[(dimethylamino)methyl]-N-[1-methyl-2-oxo-5-[2-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-3-yl]heptanamide

C27H33F3N4O2 — CID 21366243

IUPAC(2S)-2-[(dimethylamino)methyl]-N-[1-methyl-2-oxo-5-[2-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-3-yl]heptanamide
SMILESCCCCC[C@@H](CN(C)C)C(=O)NC1N=C(c2ccccc2C(F)(F)F)c2ccccc2N(C)C1=O
InChIInChI=1S/C27H33F3N4O2/c1-5-6-7-12-18(17-33(2)3)25(35)32-24-26(36)34(4)22-16-11-9-14-20(22)23(31-24)19-13-8-10-15-21(19)27(28,29)30/h8-11,13-16,18,24H,5-7,12,17H2,1-4H3,(H,32,35)/t18-,24?/m0/s1
InChIKeyQKBDRIPFJDPZFF-VEXWJQHLSA-N
MW502.58 g/mol
LogP4.72
Rot. Bonds9

About (2S)-2-[(dimethylamino)methyl]-N-[1-methyl-2-oxo-5-[2-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-3-yl]heptanamide

(2S)-2-[(dimethylamino)methyl]-N-[1-methyl-2-oxo-5-[2-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-3-yl]heptanamide (PubChem CID 21366243) has the molecular formula C27H33F3N4O2 and a molecular weight of 502.58 g/mol. Its IUPAC name is (2S)-2-[(dimethylamino)methyl]-N-[1-methyl-2-oxo-5-[2-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-3-yl]heptanamide.

Molecular Properties

Compound Name(2S)-2-[(dimethylamino)methyl]-N-[1-methyl-2-oxo-5-[2-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-3-yl]heptanamide
PubChem CID21366243
Molecular FormulaC27H33F3N4O2
Molecular Weight502.58 g/mol
Exact Mass502.26
IUPAC Name(2S)-2-[(dimethylamino)methyl]-N-[1-methyl-2-oxo-5-[2-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-3-yl]heptanamide
SMILESCCCCC[C@@H](CN(C)C)C(=O)NC1N=C(c2ccccc2C(F)(F)F)c2ccccc2N(C)C1=O
InChIInChI=1S/C27H33F3N4O2/c1-5-6-7-12-18(17-33(2)3)25(35)32-24-26(36)34(4)22-16-11-9-14-20(22)23(31-24)19-13-8-10-15-21(19)27(28,29)30/h8-11,13-16,18,24H,5-7,12,17H2,1-4H3,(H,32,35)/t18-,24?/m0/s1
InChIKeyQKBDRIPFJDPZFF-VEXWJQHLSA-N
XLogP4.72
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.58
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(dimethylamino)methyl]-N-[1-methyl-2-oxo-5-[2-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-3-yl]heptanamide?
The IUPAC name of (2S)-2-[(dimethylamino)methyl]-N-[1-methyl-2-oxo-5-[2-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-3-yl]heptanamide (CID 21366243) is (2S)-2-[(dimethylamino)methyl]-N-[1-methyl-2-oxo-5-[2-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-3-yl]heptanamide.
What is the SMILES notation for (2S)-2-[(dimethylamino)methyl]-N-[1-methyl-2-oxo-5-[2-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-3-yl]heptanamide?
The canonical SMILES for (2S)-2-[(dimethylamino)methyl]-N-[1-methyl-2-oxo-5-[2-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-3-yl]heptanamide is CCCCC[C@@H](CN(C)C)C(=O)NC1N=C(c2ccccc2C(F)(F)F)c2ccccc2N(C)C1=O.
What is the InChIKey of (2S)-2-[(dimethylamino)methyl]-N-[1-methyl-2-oxo-5-[2-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-3-yl]heptanamide?
The InChIKey is QKBDRIPFJDPZFF-VEXWJQHLSA-N. The full InChI is InChI=1S/C27H33F3N4O2/c1-5-6-7-12-18(17-33(2)3)25(35)32-24-26(36)34(4)22-16-11-9-14-20(22)23(31-24)19-13-8-10-15-21(19)27(28,29)30/h8-11,13-16,18,24H,5-7,12,17H2,1-4H3,(H,32,35)/t18-,24?/m0/s1.
What are the key properties of (2S)-2-[(dimethylamino)methyl]-N-[1-methyl-2-oxo-5-[2-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-3-yl]heptanamide?
(2S)-2-[(dimethylamino)methyl]-N-[1-methyl-2-oxo-5-[2-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-3-yl]heptanamide has a molecular weight of 502.58 g/mol, XLogP of 4.72, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(dimethylamino)methyl]-N-[1-methyl-2-oxo-5-[2-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-3-yl]heptanamide is sourced from PubChem (CID 21366243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).