[(2R)-3-[3-chloro-4-(methylamino)-5-(trifluoromethyl)phenyl]-1-oxo-1-(4-piperidin-4-ylpiperazin-1-yl)propan-2-yl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate

C34H43ClF3N7O4 — CID 11585688

IUPAC[(2R)-3-[3-chloro-4-(methylamino)-5-(trifluoromethyl)phenyl]-1-oxo-1-(4-piperidin-4-ylpiperazin-1-yl)propan-2-yl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate
SMILESCNc1c(Cl)cc(C[C@@H](OC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)C(=O)N2CCN(C3CCNCC3)CC2)cc1C(F)(F)F
InChIInChI=1S/C34H43ClF3N7O4/c1-39-30-26(34(36,37)38)18-22(19-27(30)35)20-29(31(46)43-16-14-42(15-17-43)24-6-10-40-11-7-24)49-33(48)44-12-8-25(9-13-44)45-21-23-4-2-3-5-28(23)41-32(45)47/h2-5,18-19,24-25,29,39-40H,6-17,20-21H2,1H3,(H,41,47)/t29-/m1/s1
InChIKeyNOUSOJCMRMBNDS-GDLZYMKVSA-N
MW706.21 g/mol
LogP4.86
Rot. Bonds7

About [(2R)-3-[3-chloro-4-(methylamino)-5-(trifluoromethyl)phenyl]-1-oxo-1-(4-piperidin-4-ylpiperazin-1-yl)propan-2-yl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate

[(2R)-3-[3-chloro-4-(methylamino)-5-(trifluoromethyl)phenyl]-1-oxo-1-(4-piperidin-4-ylpiperazin-1-yl)propan-2-yl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate (PubChem CID 11585688) has the molecular formula C34H43ClF3N7O4 and a molecular weight of 706.21 g/mol. Its IUPAC name is [(2R)-3-[3-chloro-4-(methylamino)-5-(trifluoromethyl)phenyl]-1-oxo-1-(4-piperidin-4-ylpiperazin-1-yl)propan-2-yl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Name[(2R)-3-[3-chloro-4-(methylamino)-5-(trifluoromethyl)phenyl]-1-oxo-1-(4-piperidin-4-ylpiperazin-1-yl)propan-2-yl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate
PubChem CID11585688
Molecular FormulaC34H43ClF3N7O4
Molecular Weight706.21 g/mol
Exact Mass705.30
IUPAC Name[(2R)-3-[3-chloro-4-(methylamino)-5-(trifluoromethyl)phenyl]-1-oxo-1-(4-piperidin-4-ylpiperazin-1-yl)propan-2-yl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate
SMILESCNc1c(Cl)cc(C[C@@H](OC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)C(=O)N2CCN(C3CCNCC3)CC2)cc1C(F)(F)F
InChIInChI=1S/C34H43ClF3N7O4/c1-39-30-26(34(36,37)38)18-22(19-27(30)35)20-29(31(46)43-16-14-42(15-17-43)24-6-10-40-11-7-24)49-33(48)44-12-8-25(9-13-44)45-21-23-4-2-3-5-28(23)41-32(45)47/h2-5,18-19,24-25,29,39-40H,6-17,20-21H2,1H3,(H,41,47)/t29-/m1/s1
InChIKeyNOUSOJCMRMBNDS-GDLZYMKVSA-N
XLogP4.86
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500706.21
LogP ≤ 54.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[3-chloro-4-(methylamino)-5-(trifluoromethyl)phenyl]-1-oxo-1-(4-piperidin-4-ylpiperazin-1-yl)propan-2-yl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate?
The IUPAC name of [(2R)-3-[3-chloro-4-(methylamino)-5-(trifluoromethyl)phenyl]-1-oxo-1-(4-piperidin-4-ylpiperazin-1-yl)propan-2-yl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate (CID 11585688) is [(2R)-3-[3-chloro-4-(methylamino)-5-(trifluoromethyl)phenyl]-1-oxo-1-(4-piperidin-4-ylpiperazin-1-yl)propan-2-yl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate.
What is the SMILES notation for [(2R)-3-[3-chloro-4-(methylamino)-5-(trifluoromethyl)phenyl]-1-oxo-1-(4-piperidin-4-ylpiperazin-1-yl)propan-2-yl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate?
The canonical SMILES for [(2R)-3-[3-chloro-4-(methylamino)-5-(trifluoromethyl)phenyl]-1-oxo-1-(4-piperidin-4-ylpiperazin-1-yl)propan-2-yl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate is CNc1c(Cl)cc(C[C@@H](OC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)C(=O)N2CCN(C3CCNCC3)CC2)cc1C(F)(F)F.
What is the InChIKey of [(2R)-3-[3-chloro-4-(methylamino)-5-(trifluoromethyl)phenyl]-1-oxo-1-(4-piperidin-4-ylpiperazin-1-yl)propan-2-yl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate?
The InChIKey is NOUSOJCMRMBNDS-GDLZYMKVSA-N. The full InChI is InChI=1S/C34H43ClF3N7O4/c1-39-30-26(34(36,37)38)18-22(19-27(30)35)20-29(31(46)43-16-14-42(15-17-43)24-6-10-40-11-7-24)49-33(48)44-12-8-25(9-13-44)45-21-23-4-2-3-5-28(23)41-32(45)47/h2-5,18-19,24-25,29,39-40H,6-17,20-21H2,1H3,(H,41,47)/t29-/m1/s1.
What are the key properties of [(2R)-3-[3-chloro-4-(methylamino)-5-(trifluoromethyl)phenyl]-1-oxo-1-(4-piperidin-4-ylpiperazin-1-yl)propan-2-yl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate?
[(2R)-3-[3-chloro-4-(methylamino)-5-(trifluoromethyl)phenyl]-1-oxo-1-(4-piperidin-4-ylpiperazin-1-yl)propan-2-yl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate has a molecular weight of 706.21 g/mol, XLogP of 4.86, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-[3-chloro-4-(methylamino)-5-(trifluoromethyl)phenyl]-1-oxo-1-(4-piperidin-4-ylpiperazin-1-yl)propan-2-yl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate is sourced from PubChem (CID 11585688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).