[(2R)-3-[4-chloro-3-(trifluoromethyl)phenyl]-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate

C35H44ClF3N6O4 — CID 11505816

IUPAC[(2R)-3-[4-chloro-3-(trifluoromethyl)phenyl]-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
SMILESCN1CCN(C2CCN(C(=O)[C@@H](Cc3ccc(Cl)c(C(F)(F)F)c3)OC(=O)N3CCC(N4CCc5ccccc5NC4=O)CC3)CC2)CC1
InChIInChI=1S/C35H44ClF3N6O4/c1-41-18-20-42(21-19-41)26-9-13-43(14-10-26)32(46)31(23-24-6-7-29(36)28(22-24)35(37,38)39)49-34(48)44-15-11-27(12-16-44)45-17-8-25-4-2-3-5-30(25)40-33(45)47/h2-7,22,26-27,31H,8-21,23H2,1H3,(H,40,47)/t31-/m1/s1
InChIKeyAOHVLYKLLAKEPY-WJOKGBTCSA-N
MW705.22 g/mol
LogP5.20
Rot. Bonds6

About [(2R)-3-[4-chloro-3-(trifluoromethyl)phenyl]-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate

[(2R)-3-[4-chloro-3-(trifluoromethyl)phenyl]-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate (PubChem CID 11505816) has the molecular formula C35H44ClF3N6O4 and a molecular weight of 705.22 g/mol. Its IUPAC name is [(2R)-3-[4-chloro-3-(trifluoromethyl)phenyl]-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Name[(2R)-3-[4-chloro-3-(trifluoromethyl)phenyl]-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
PubChem CID11505816
Molecular FormulaC35H44ClF3N6O4
Molecular Weight705.22 g/mol
Exact Mass704.31
IUPAC Name[(2R)-3-[4-chloro-3-(trifluoromethyl)phenyl]-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
SMILESCN1CCN(C2CCN(C(=O)[C@@H](Cc3ccc(Cl)c(C(F)(F)F)c3)OC(=O)N3CCC(N4CCc5ccccc5NC4=O)CC3)CC2)CC1
InChIInChI=1S/C35H44ClF3N6O4/c1-41-18-20-42(21-19-41)26-9-13-43(14-10-26)32(46)31(23-24-6-7-29(36)28(22-24)35(37,38)39)49-34(48)44-15-11-27(12-16-44)45-17-8-25-4-2-3-5-30(25)40-33(45)47/h2-7,22,26-27,31H,8-21,23H2,1H3,(H,40,47)/t31-/m1/s1
InChIKeyAOHVLYKLLAKEPY-WJOKGBTCSA-N
XLogP5.20
TPSA88.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.22
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(2R)-3-[4-chloro-3-(trifluoromethyl)phenyl]-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[4-chloro-3-(trifluoromethyl)phenyl]-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?
The IUPAC name of [(2R)-3-[4-chloro-3-(trifluoromethyl)phenyl]-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate (CID 11505816) is [(2R)-3-[4-chloro-3-(trifluoromethyl)phenyl]-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate.
What is the SMILES notation for [(2R)-3-[4-chloro-3-(trifluoromethyl)phenyl]-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?
The canonical SMILES for [(2R)-3-[4-chloro-3-(trifluoromethyl)phenyl]-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate is CN1CCN(C2CCN(C(=O)[C@@H](Cc3ccc(Cl)c(C(F)(F)F)c3)OC(=O)N3CCC(N4CCc5ccccc5NC4=O)CC3)CC2)CC1.
What is the InChIKey of [(2R)-3-[4-chloro-3-(trifluoromethyl)phenyl]-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?
The InChIKey is AOHVLYKLLAKEPY-WJOKGBTCSA-N. The full InChI is InChI=1S/C35H44ClF3N6O4/c1-41-18-20-42(21-19-41)26-9-13-43(14-10-26)32(46)31(23-24-6-7-29(36)28(22-24)35(37,38)39)49-34(48)44-15-11-27(12-16-44)45-17-8-25-4-2-3-5-30(25)40-33(45)47/h2-7,22,26-27,31H,8-21,23H2,1H3,(H,40,47)/t31-/m1/s1.
What are the key properties of [(2R)-3-[4-chloro-3-(trifluoromethyl)phenyl]-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?
[(2R)-3-[4-chloro-3-(trifluoromethyl)phenyl]-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate has a molecular weight of 705.22 g/mol, XLogP of 5.20, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-[4-chloro-3-(trifluoromethyl)phenyl]-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate is sourced from PubChem (CID 11505816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).