[(2R)-4-[(2,3-difluorophenyl)methyl]-2-methylpiperazin-1-yl]-[5-methoxy-11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2(7),3,5,10,13,15-heptaen-15-yl]methanone

C29H26F5N5O2 — CID 71048448

IUPAC[(2R)-4-[(2,3-difluorophenyl)methyl]-2-methylpiperazin-1-yl]-[5-methoxy-11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2(7),3,5,10,13,15-heptaen-15-yl]methanone
SMILESCOc1ccc2c(c1)CCc1c-2nc2c(C(=O)N3CCN(Cc4cccc(F)c4F)C[C@H]3C)cnn2c1C(F)(F)F
InChIInChI=1S/C29H26F5N5O2/c1-16-14-37(15-18-4-3-5-23(30)24(18)31)10-11-38(16)28(40)22-13-35-39-26(29(32,33)34)21-8-6-17-12-19(41-2)7-9-20(17)25(21)36-27(22)39/h3-5,7,9,12-13,16H,6,8,10-11,14-15H2,1-2H3/t16-/m1/s1
InChIKeyCSHZVOAITHVNQX-MRXNPFEDSA-N
MW571.55 g/mol
LogP5.15
Rot. Bonds4

About [(2R)-4-[(2,3-difluorophenyl)methyl]-2-methylpiperazin-1-yl]-[5-methoxy-11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2(7),3,5,10,13,15-heptaen-15-yl]methanone

[(2R)-4-[(2,3-difluorophenyl)methyl]-2-methylpiperazin-1-yl]-[5-methoxy-11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2(7),3,5,10,13,15-heptaen-15-yl]methanone (PubChem CID 71048448) has the molecular formula C29H26F5N5O2 and a molecular weight of 571.55 g/mol. Its IUPAC name is [(2R)-4-[(2,3-difluorophenyl)methyl]-2-methylpiperazin-1-yl]-[5-methoxy-11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2(7),3,5,10,13,15-heptaen-15-yl]methanone.

Molecular Properties

Compound Name[(2R)-4-[(2,3-difluorophenyl)methyl]-2-methylpiperazin-1-yl]-[5-methoxy-11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2(7),3,5,10,13,15-heptaen-15-yl]methanone
PubChem CID71048448
Molecular FormulaC29H26F5N5O2
Molecular Weight571.55 g/mol
Exact Mass571.20
IUPAC Name[(2R)-4-[(2,3-difluorophenyl)methyl]-2-methylpiperazin-1-yl]-[5-methoxy-11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2(7),3,5,10,13,15-heptaen-15-yl]methanone
SMILESCOc1ccc2c(c1)CCc1c-2nc2c(C(=O)N3CCN(Cc4cccc(F)c4F)C[C@H]3C)cnn2c1C(F)(F)F
InChIInChI=1S/C29H26F5N5O2/c1-16-14-37(15-18-4-3-5-23(30)24(18)31)10-11-38(16)28(40)22-13-35-39-26(29(32,33)34)21-8-6-17-12-19(41-2)7-9-20(17)25(21)36-27(22)39/h3-5,7,9,12-13,16H,6,8,10-11,14-15H2,1-2H3/t16-/m1/s1
InChIKeyCSHZVOAITHVNQX-MRXNPFEDSA-N
XLogP5.15
TPSA62.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.55
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(2R)-4-[(2,3-difluorophenyl)methyl]-2-methylpiperazin-1-yl]-[5-methoxy-11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2(7),3,5,10,13,15-heptaen-15-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R)-4-[(2,3-difluorophenyl)methyl]-2-methylpiperazin-1-yl]-[5-methoxy-11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2(7),3,5,10,13,15-heptaen-15-yl]methanone?
The IUPAC name of [(2R)-4-[(2,3-difluorophenyl)methyl]-2-methylpiperazin-1-yl]-[5-methoxy-11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2(7),3,5,10,13,15-heptaen-15-yl]methanone (CID 71048448) is [(2R)-4-[(2,3-difluorophenyl)methyl]-2-methylpiperazin-1-yl]-[5-methoxy-11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2(7),3,5,10,13,15-heptaen-15-yl]methanone.
What is the SMILES notation for [(2R)-4-[(2,3-difluorophenyl)methyl]-2-methylpiperazin-1-yl]-[5-methoxy-11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2(7),3,5,10,13,15-heptaen-15-yl]methanone?
The canonical SMILES for [(2R)-4-[(2,3-difluorophenyl)methyl]-2-methylpiperazin-1-yl]-[5-methoxy-11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2(7),3,5,10,13,15-heptaen-15-yl]methanone is COc1ccc2c(c1)CCc1c-2nc2c(C(=O)N3CCN(Cc4cccc(F)c4F)C[C@H]3C)cnn2c1C(F)(F)F.
What is the InChIKey of [(2R)-4-[(2,3-difluorophenyl)methyl]-2-methylpiperazin-1-yl]-[5-methoxy-11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2(7),3,5,10,13,15-heptaen-15-yl]methanone?
The InChIKey is CSHZVOAITHVNQX-MRXNPFEDSA-N. The full InChI is InChI=1S/C29H26F5N5O2/c1-16-14-37(15-18-4-3-5-23(30)24(18)31)10-11-38(16)28(40)22-13-35-39-26(29(32,33)34)21-8-6-17-12-19(41-2)7-9-20(17)25(21)36-27(22)39/h3-5,7,9,12-13,16H,6,8,10-11,14-15H2,1-2H3/t16-/m1/s1.
What are the key properties of [(2R)-4-[(2,3-difluorophenyl)methyl]-2-methylpiperazin-1-yl]-[5-methoxy-11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2(7),3,5,10,13,15-heptaen-15-yl]methanone?
[(2R)-4-[(2,3-difluorophenyl)methyl]-2-methylpiperazin-1-yl]-[5-methoxy-11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2(7),3,5,10,13,15-heptaen-15-yl]methanone has a molecular weight of 571.55 g/mol, XLogP of 5.15, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-4-[(2,3-difluorophenyl)methyl]-2-methylpiperazin-1-yl]-[5-methoxy-11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2(7),3,5,10,13,15-heptaen-15-yl]methanone is sourced from PubChem (CID 71048448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).