[(6R)-12-methyl-6-phenylmethoxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,9,14(18),15-hexaen-17-yl]carbamic acid

C26H24F6N4O4 — CID 174056209

IUPAC[(6R)-12-methyl-6-phenylmethoxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,9,14(18),15-hexaen-17-yl]carbamic acid
SMILESCC1CC=CCC[C@](OCc2ccccc2)(C(F)(F)F)c2nnc(o2)-c2nc(c(C(F)(F)F)cc2NC(=O)O)C1
InChIInChI=1S/C26H24F6N4O4/c1-15-8-4-3-7-11-24(26(30,31)32,39-14-16-9-5-2-6-10-16)22-36-35-21(40-22)20-19(34-23(37)38)13-17(25(27,28)29)18(12-15)33-20/h2-6,9-10,13,15,34H,7-8,11-12,14H2,1H3,(H,37,38)/t15?,24-/m1/s1
InChIKeyKDAQASCPLVNLRO-VXQRJTRRSA-N
MW570.49 g/mol
LogP7.13
Rot. Bonds4

About [(6R)-12-methyl-6-phenylmethoxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,9,14(18),15-hexaen-17-yl]carbamic acid

[(6R)-12-methyl-6-phenylmethoxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,9,14(18),15-hexaen-17-yl]carbamic acid (PubChem CID 174056209) has the molecular formula C26H24F6N4O4 and a molecular weight of 570.49 g/mol. Its IUPAC name is [(6R)-12-methyl-6-phenylmethoxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,9,14(18),15-hexaen-17-yl]carbamic acid.

Molecular Properties

Compound Name[(6R)-12-methyl-6-phenylmethoxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,9,14(18),15-hexaen-17-yl]carbamic acid
PubChem CID174056209
Molecular FormulaC26H24F6N4O4
Molecular Weight570.49 g/mol
Exact Mass570.17
IUPAC Name[(6R)-12-methyl-6-phenylmethoxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,9,14(18),15-hexaen-17-yl]carbamic acid
SMILESCC1CC=CCC[C@](OCc2ccccc2)(C(F)(F)F)c2nnc(o2)-c2nc(c(C(F)(F)F)cc2NC(=O)O)C1
InChIInChI=1S/C26H24F6N4O4/c1-15-8-4-3-7-11-24(26(30,31)32,39-14-16-9-5-2-6-10-16)22-36-35-21(40-22)20-19(34-23(37)38)13-17(25(27,28)29)18(12-15)33-20/h2-6,9-10,13,15,34H,7-8,11-12,14H2,1H3,(H,37,38)/t15?,24-/m1/s1
InChIKeyKDAQASCPLVNLRO-VXQRJTRRSA-N
XLogP7.13
TPSA110.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.49
LogP ≤ 57.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(6R)-12-methyl-6-phenylmethoxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,9,14(18),15-hexaen-17-yl]carbamic acid?
The IUPAC name of [(6R)-12-methyl-6-phenylmethoxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,9,14(18),15-hexaen-17-yl]carbamic acid (CID 174056209) is [(6R)-12-methyl-6-phenylmethoxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,9,14(18),15-hexaen-17-yl]carbamic acid.
What is the SMILES notation for [(6R)-12-methyl-6-phenylmethoxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,9,14(18),15-hexaen-17-yl]carbamic acid?
The canonical SMILES for [(6R)-12-methyl-6-phenylmethoxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,9,14(18),15-hexaen-17-yl]carbamic acid is CC1CC=CCC[C@](OCc2ccccc2)(C(F)(F)F)c2nnc(o2)-c2nc(c(C(F)(F)F)cc2NC(=O)O)C1.
What is the InChIKey of [(6R)-12-methyl-6-phenylmethoxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,9,14(18),15-hexaen-17-yl]carbamic acid?
The InChIKey is KDAQASCPLVNLRO-VXQRJTRRSA-N. The full InChI is InChI=1S/C26H24F6N4O4/c1-15-8-4-3-7-11-24(26(30,31)32,39-14-16-9-5-2-6-10-16)22-36-35-21(40-22)20-19(34-23(37)38)13-17(25(27,28)29)18(12-15)33-20/h2-6,9-10,13,15,34H,7-8,11-12,14H2,1H3,(H,37,38)/t15?,24-/m1/s1.
What are the key properties of [(6R)-12-methyl-6-phenylmethoxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,9,14(18),15-hexaen-17-yl]carbamic acid?
[(6R)-12-methyl-6-phenylmethoxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,9,14(18),15-hexaen-17-yl]carbamic acid has a molecular weight of 570.49 g/mol, XLogP of 7.13, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(6R)-12-methyl-6-phenylmethoxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,9,14(18),15-hexaen-17-yl]carbamic acid is sourced from PubChem (CID 174056209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).