CID 71492231

C27H30F3NO4 — CID 71492231

IUPAC—
SMILESCC(C)c1nc2c(c3c1[C@@H](c1ccc(C(F)(F)F)cc1)OC31CCOCC1)[C@@H](O)CC1(CC1)[C@H]2O
InChIInChI=1S/C27H30F3NO4/c1-14(2)21-19-20(18-17(32)13-25(7-8-25)24(33)22(18)31-21)26(9-11-34-12-10-26)35-23(19)15-3-5-16(6-4-15)27(28,29)30/h3-6,14,17,23-24,32-33H,7-13H2,1-2H3/t17-,23+,24-/m0/s1
InChIKeyWDDUXEUDMPMIPG-VWMXVWASSA-N
MW489.53 g/mol
LogP5.60
Rot. Bonds2

About CID 71492231

CID 71492231 (PubChem CID 71492231) has the molecular formula C27H30F3NO4 and a molecular weight of 489.53 g/mol.

Molecular Properties

Compound NameCID 71492231
PubChem CID71492231
Molecular FormulaC27H30F3NO4
Molecular Weight489.53 g/mol
Exact Mass489.21
IUPAC Name—
SMILESCC(C)c1nc2c(c3c1[C@@H](c1ccc(C(F)(F)F)cc1)OC31CCOCC1)[C@@H](O)CC1(CC1)[C@H]2O
InChIInChI=1S/C27H30F3NO4/c1-14(2)21-19-20(18-17(32)13-25(7-8-25)24(33)22(18)31-21)26(9-11-34-12-10-26)35-23(19)15-3-5-16(6-4-15)27(28,29)30/h3-6,14,17,23-24,32-33H,7-13H2,1-2H3/t17-,23+,24-/m0/s1
InChIKeyWDDUXEUDMPMIPG-VWMXVWASSA-N
XLogP5.60
TPSA71.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.53
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of CID 71492231?
The IUPAC name of CID 71492231 (CID 71492231) is not available.
What is the SMILES notation for CID 71492231?
The canonical SMILES for CID 71492231 is CC(C)c1nc2c(c3c1[C@@H](c1ccc(C(F)(F)F)cc1)OC31CCOCC1)[C@@H](O)CC1(CC1)[C@H]2O.
What is the InChIKey of CID 71492231?
The InChIKey is WDDUXEUDMPMIPG-VWMXVWASSA-N. The full InChI is InChI=1S/C27H30F3NO4/c1-14(2)21-19-20(18-17(32)13-25(7-8-25)24(33)22(18)31-21)26(9-11-34-12-10-26)35-23(19)15-3-5-16(6-4-15)27(28,29)30/h3-6,14,17,23-24,32-33H,7-13H2,1-2H3/t17-,23+,24-/m0/s1.
What are the key properties of CID 71492231?
CID 71492231 has a molecular weight of 489.53 g/mol, XLogP of 5.60, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 71492231 is sourced from PubChem (CID 71492231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).