(3R)-N-[2-[2-hydroxyethyl(propyl)amino]-2-oxoethyl]-3-methyl-1-[2-methyl-4-(2,2,2-trifluoroethoxy)benzoyl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide

C28H35F3N4O5 — CID 143300871

IUPAC(3R)-N-[2-[2-hydroxyethyl(propyl)amino]-2-oxoethyl]-3-methyl-1-[2-methyl-4-(2,2,2-trifluoroethoxy)benzoyl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide
SMILESCCCN(CCO)C(=O)CNC(=O)N1Cc2ccccc2N(C(=O)c2ccc(OCC(F)(F)F)cc2C)C[C@H]1C
InChIInChI=1S/C28H35F3N4O5/c1-4-11-33(12-13-36)25(37)15-32-27(39)34-17-21-7-5-6-8-24(21)35(16-20(34)3)26(38)23-10-9-22(14-19(23)2)40-18-28(29,30)31/h5-10,14,20,36H,4,11-13,15-18H2,1-3H3,(H,32,39)/t20-/m1/s1
InChIKeyOLPFWZKWZPBDFJ-HXUWFJFHSA-N
MW564.61 g/mol
LogP3.73
Rot. Bonds9

About (3R)-N-[2-[2-hydroxyethyl(propyl)amino]-2-oxoethyl]-3-methyl-1-[2-methyl-4-(2,2,2-trifluoroethoxy)benzoyl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide

(3R)-N-[2-[2-hydroxyethyl(propyl)amino]-2-oxoethyl]-3-methyl-1-[2-methyl-4-(2,2,2-trifluoroethoxy)benzoyl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide (PubChem CID 143300871) has the molecular formula C28H35F3N4O5 and a molecular weight of 564.61 g/mol. Its IUPAC name is (3R)-N-[2-[2-hydroxyethyl(propyl)amino]-2-oxoethyl]-3-methyl-1-[2-methyl-4-(2,2,2-trifluoroethoxy)benzoyl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide.

Molecular Properties

Compound Name(3R)-N-[2-[2-hydroxyethyl(propyl)amino]-2-oxoethyl]-3-methyl-1-[2-methyl-4-(2,2,2-trifluoroethoxy)benzoyl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide
PubChem CID143300871
Molecular FormulaC28H35F3N4O5
Molecular Weight564.61 g/mol
Exact Mass564.26
IUPAC Name(3R)-N-[2-[2-hydroxyethyl(propyl)amino]-2-oxoethyl]-3-methyl-1-[2-methyl-4-(2,2,2-trifluoroethoxy)benzoyl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide
SMILESCCCN(CCO)C(=O)CNC(=O)N1Cc2ccccc2N(C(=O)c2ccc(OCC(F)(F)F)cc2C)C[C@H]1C
InChIInChI=1S/C28H35F3N4O5/c1-4-11-33(12-13-36)25(37)15-32-27(39)34-17-21-7-5-6-8-24(21)35(16-20(34)3)26(38)23-10-9-22(14-19(23)2)40-18-28(29,30)31/h5-10,14,20,36H,4,11-13,15-18H2,1-3H3,(H,32,39)/t20-/m1/s1
InChIKeyOLPFWZKWZPBDFJ-HXUWFJFHSA-N
XLogP3.73
TPSA102.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.61
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3R)-N-[2-[2-hydroxyethyl(propyl)amino]-2-oxoethyl]-3-methyl-1-[2-methyl-4-(2,2,2-trifluoroethoxy)benzoyl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-[2-[2-hydroxyethyl(propyl)amino]-2-oxoethyl]-3-methyl-1-[2-methyl-4-(2,2,2-trifluoroethoxy)benzoyl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide?
The IUPAC name of (3R)-N-[2-[2-hydroxyethyl(propyl)amino]-2-oxoethyl]-3-methyl-1-[2-methyl-4-(2,2,2-trifluoroethoxy)benzoyl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide (CID 143300871) is (3R)-N-[2-[2-hydroxyethyl(propyl)amino]-2-oxoethyl]-3-methyl-1-[2-methyl-4-(2,2,2-trifluoroethoxy)benzoyl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide.
What is the SMILES notation for (3R)-N-[2-[2-hydroxyethyl(propyl)amino]-2-oxoethyl]-3-methyl-1-[2-methyl-4-(2,2,2-trifluoroethoxy)benzoyl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide?
The canonical SMILES for (3R)-N-[2-[2-hydroxyethyl(propyl)amino]-2-oxoethyl]-3-methyl-1-[2-methyl-4-(2,2,2-trifluoroethoxy)benzoyl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide is CCCN(CCO)C(=O)CNC(=O)N1Cc2ccccc2N(C(=O)c2ccc(OCC(F)(F)F)cc2C)C[C@H]1C.
What is the InChIKey of (3R)-N-[2-[2-hydroxyethyl(propyl)amino]-2-oxoethyl]-3-methyl-1-[2-methyl-4-(2,2,2-trifluoroethoxy)benzoyl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide?
The InChIKey is OLPFWZKWZPBDFJ-HXUWFJFHSA-N. The full InChI is InChI=1S/C28H35F3N4O5/c1-4-11-33(12-13-36)25(37)15-32-27(39)34-17-21-7-5-6-8-24(21)35(16-20(34)3)26(38)23-10-9-22(14-19(23)2)40-18-28(29,30)31/h5-10,14,20,36H,4,11-13,15-18H2,1-3H3,(H,32,39)/t20-/m1/s1.
What are the key properties of (3R)-N-[2-[2-hydroxyethyl(propyl)amino]-2-oxoethyl]-3-methyl-1-[2-methyl-4-(2,2,2-trifluoroethoxy)benzoyl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide?
(3R)-N-[2-[2-hydroxyethyl(propyl)amino]-2-oxoethyl]-3-methyl-1-[2-methyl-4-(2,2,2-trifluoroethoxy)benzoyl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide has a molecular weight of 564.61 g/mol, XLogP of 3.73, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[2-[2-hydroxyethyl(propyl)amino]-2-oxoethyl]-3-methyl-1-[2-methyl-4-(2,2,2-trifluoroethoxy)benzoyl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide is sourced from PubChem (CID 143300871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).