methyl (3S)-3-[(3-fluorophenyl)methyl]-10-[4-(trifluoromethyl)phenyl]-1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene-3-carboxylate

C24H16F4N4O2 — CID 118720421

IUPACmethyl (3S)-3-[(3-fluorophenyl)methyl]-10-[4-(trifluoromethyl)phenyl]-1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene-3-carboxylate
SMILESCOC(=O)[C@@]1(Cc2cccc(F)c2)N=Cc2cnc3c(-c4ccc(C(F)(F)F)cc4)cnn3c21
InChIInChI=1S/C24H16F4N4O2/c1-34-22(33)23(10-14-3-2-4-18(25)9-14)20-16(12-30-23)11-29-21-19(13-31-32(20)21)15-5-7-17(8-6-15)24(26,27)28/h2-9,11-13H,10H2,1H3/t23-/m0/s1
InChIKeyPIRFXIHEGRCRCW-QHCPKHFHSA-N
MW468.41 g/mol
LogP4.60
Rot. Bonds4

About methyl (3S)-3-[(3-fluorophenyl)methyl]-10-[4-(trifluoromethyl)phenyl]-1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene-3-carboxylate

methyl (3S)-3-[(3-fluorophenyl)methyl]-10-[4-(trifluoromethyl)phenyl]-1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene-3-carboxylate (PubChem CID 118720421) has the molecular formula C24H16F4N4O2 and a molecular weight of 468.41 g/mol. Its IUPAC name is methyl (3S)-3-[(3-fluorophenyl)methyl]-10-[4-(trifluoromethyl)phenyl]-1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-3-[(3-fluorophenyl)methyl]-10-[4-(trifluoromethyl)phenyl]-1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene-3-carboxylate
PubChem CID118720421
Molecular FormulaC24H16F4N4O2
Molecular Weight468.41 g/mol
Exact Mass468.12
IUPAC Namemethyl (3S)-3-[(3-fluorophenyl)methyl]-10-[4-(trifluoromethyl)phenyl]-1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene-3-carboxylate
SMILESCOC(=O)[C@@]1(Cc2cccc(F)c2)N=Cc2cnc3c(-c4ccc(C(F)(F)F)cc4)cnn3c21
InChIInChI=1S/C24H16F4N4O2/c1-34-22(33)23(10-14-3-2-4-18(25)9-14)20-16(12-30-23)11-29-21-19(13-31-32(20)21)15-5-7-17(8-6-15)24(26,27)28/h2-9,11-13H,10H2,1H3/t23-/m0/s1
InChIKeyPIRFXIHEGRCRCW-QHCPKHFHSA-N
XLogP4.60
TPSA68.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.41
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl (3S)-3-[(3-fluorophenyl)methyl]-10-[4-(trifluoromethyl)phenyl]-1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[(3-fluorophenyl)methyl]-10-[4-(trifluoromethyl)phenyl]-1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene-3-carboxylate?
The IUPAC name of methyl (3S)-3-[(3-fluorophenyl)methyl]-10-[4-(trifluoromethyl)phenyl]-1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene-3-carboxylate (CID 118720421) is methyl (3S)-3-[(3-fluorophenyl)methyl]-10-[4-(trifluoromethyl)phenyl]-1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene-3-carboxylate.
What is the SMILES notation for methyl (3S)-3-[(3-fluorophenyl)methyl]-10-[4-(trifluoromethyl)phenyl]-1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene-3-carboxylate?
The canonical SMILES for methyl (3S)-3-[(3-fluorophenyl)methyl]-10-[4-(trifluoromethyl)phenyl]-1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene-3-carboxylate is COC(=O)[C@@]1(Cc2cccc(F)c2)N=Cc2cnc3c(-c4ccc(C(F)(F)F)cc4)cnn3c21.
What is the InChIKey of methyl (3S)-3-[(3-fluorophenyl)methyl]-10-[4-(trifluoromethyl)phenyl]-1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene-3-carboxylate?
The InChIKey is PIRFXIHEGRCRCW-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H16F4N4O2/c1-34-22(33)23(10-14-3-2-4-18(25)9-14)20-16(12-30-23)11-29-21-19(13-31-32(20)21)15-5-7-17(8-6-15)24(26,27)28/h2-9,11-13H,10H2,1H3/t23-/m0/s1.
What are the key properties of methyl (3S)-3-[(3-fluorophenyl)methyl]-10-[4-(trifluoromethyl)phenyl]-1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene-3-carboxylate?
methyl (3S)-3-[(3-fluorophenyl)methyl]-10-[4-(trifluoromethyl)phenyl]-1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene-3-carboxylate has a molecular weight of 468.41 g/mol, XLogP of 4.60, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-[(3-fluorophenyl)methyl]-10-[4-(trifluoromethyl)phenyl]-1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene-3-carboxylate is sourced from PubChem (CID 118720421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).