(3Z)-13-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-7-methyl-3-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]propyl]-2,9,13-triazabicyclo[6.5.0]trideca-1,3,8-triene

C32H40ClF3N6 — CID 91533008

IUPAC(3Z)-13-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-7-methyl-3-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]propyl]-2,9,13-triazabicyclo[6.5.0]trideca-1,3,8-triene
SMILESCC1CC/C=C(CCCc2ccc(N3CCN(C)CC3)nc2)\N=C2/C1=NCCCN2Cc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C32H40ClF3N6/c1-23-6-3-8-27(9-4-7-24-10-13-29(38-21-24)41-18-16-40(2)17-19-41)39-31-30(23)37-14-5-15-42(31)22-25-20-26(32(34,35)36)11-12-28(25)33/h8,10-13,20-21,23H,3-7,9,14-19,22H2,1-2H3/b27-8-,39-31+
InChIKeyOIPQZCCZPOLJNV-UKOUVRMVSA-N
MW601.16 g/mol
LogP6.89
Rot. Bonds7

About (3Z)-13-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-7-methyl-3-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]propyl]-2,9,13-triazabicyclo[6.5.0]trideca-1,3,8-triene

(3Z)-13-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-7-methyl-3-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]propyl]-2,9,13-triazabicyclo[6.5.0]trideca-1,3,8-triene (PubChem CID 91533008) has the molecular formula C32H40ClF3N6 and a molecular weight of 601.16 g/mol. Its IUPAC name is (3Z)-13-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-7-methyl-3-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]propyl]-2,9,13-triazabicyclo[6.5.0]trideca-1,3,8-triene.

Molecular Properties

Compound Name(3Z)-13-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-7-methyl-3-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]propyl]-2,9,13-triazabicyclo[6.5.0]trideca-1,3,8-triene
PubChem CID91533008
Molecular FormulaC32H40ClF3N6
Molecular Weight601.16 g/mol
Exact Mass600.30
IUPAC Name(3Z)-13-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-7-methyl-3-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]propyl]-2,9,13-triazabicyclo[6.5.0]trideca-1,3,8-triene
SMILESCC1CC/C=C(CCCc2ccc(N3CCN(C)CC3)nc2)\N=C2/C1=NCCCN2Cc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C32H40ClF3N6/c1-23-6-3-8-27(9-4-7-24-10-13-29(38-21-24)41-18-16-40(2)17-19-41)39-31-30(23)37-14-5-15-42(31)22-25-20-26(32(34,35)36)11-12-28(25)33/h8,10-13,20-21,23H,3-7,9,14-19,22H2,1-2H3/b27-8-,39-31+
InChIKeyOIPQZCCZPOLJNV-UKOUVRMVSA-N
XLogP6.89
TPSA47.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.16
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3Z)-13-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-7-methyl-3-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]propyl]-2,9,13-triazabicyclo[6.5.0]trideca-1,3,8-triene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3Z)-13-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-7-methyl-3-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]propyl]-2,9,13-triazabicyclo[6.5.0]trideca-1,3,8-triene?
The IUPAC name of (3Z)-13-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-7-methyl-3-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]propyl]-2,9,13-triazabicyclo[6.5.0]trideca-1,3,8-triene (CID 91533008) is (3Z)-13-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-7-methyl-3-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]propyl]-2,9,13-triazabicyclo[6.5.0]trideca-1,3,8-triene.
What is the SMILES notation for (3Z)-13-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-7-methyl-3-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]propyl]-2,9,13-triazabicyclo[6.5.0]trideca-1,3,8-triene?
The canonical SMILES for (3Z)-13-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-7-methyl-3-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]propyl]-2,9,13-triazabicyclo[6.5.0]trideca-1,3,8-triene is CC1CC/C=C(CCCc2ccc(N3CCN(C)CC3)nc2)\N=C2/C1=NCCCN2Cc1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of (3Z)-13-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-7-methyl-3-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]propyl]-2,9,13-triazabicyclo[6.5.0]trideca-1,3,8-triene?
The InChIKey is OIPQZCCZPOLJNV-UKOUVRMVSA-N. The full InChI is InChI=1S/C32H40ClF3N6/c1-23-6-3-8-27(9-4-7-24-10-13-29(38-21-24)41-18-16-40(2)17-19-41)39-31-30(23)37-14-5-15-42(31)22-25-20-26(32(34,35)36)11-12-28(25)33/h8,10-13,20-21,23H,3-7,9,14-19,22H2,1-2H3/b27-8-,39-31+.
What are the key properties of (3Z)-13-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-7-methyl-3-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]propyl]-2,9,13-triazabicyclo[6.5.0]trideca-1,3,8-triene?
(3Z)-13-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-7-methyl-3-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]propyl]-2,9,13-triazabicyclo[6.5.0]trideca-1,3,8-triene has a molecular weight of 601.16 g/mol, XLogP of 6.89, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-13-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-7-methyl-3-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]propyl]-2,9,13-triazabicyclo[6.5.0]trideca-1,3,8-triene is sourced from PubChem (CID 91533008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).