CID 155469360

C27H29Cl2FN2O3 — CID 155469360

IUPAC—
SMILESCC(C)(C)OC(=O)[C@@H]1NC2(CCCCC2)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F
InChIInChI=1S/C27H29Cl2FN2O3/c1-25(2,3)35-23(33)22-20(16-8-7-9-18(29)21(16)30)27(26(32-22)12-5-4-6-13-26)17-11-10-15(28)14-19(17)31-24(27)34/h7-11,14,20,22,32H,4-6,12-13H2,1-3H3,(H,31,34)/t20-,22+,27+/m0/s1
InChIKeySBFHOYALUYKNNM-ZVUIFXONSA-N
MW519.44 g/mol
LogP6.12
Rot. Bonds2

About CID 155469360

CID 155469360 (PubChem CID 155469360) has the molecular formula C27H29Cl2FN2O3 and a molecular weight of 519.44 g/mol.

Molecular Properties

Compound NameCID 155469360
PubChem CID155469360
Molecular FormulaC27H29Cl2FN2O3
Molecular Weight519.44 g/mol
Exact Mass518.15
IUPAC Name—
SMILESCC(C)(C)OC(=O)[C@@H]1NC2(CCCCC2)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F
InChIInChI=1S/C27H29Cl2FN2O3/c1-25(2,3)35-23(33)22-20(16-8-7-9-18(29)21(16)30)27(26(32-22)12-5-4-6-13-26)17-11-10-15(28)14-19(17)31-24(27)34/h7-11,14,20,22,32H,4-6,12-13H2,1-3H3,(H,31,34)/t20-,22+,27+/m0/s1
InChIKeySBFHOYALUYKNNM-ZVUIFXONSA-N
XLogP6.12
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.44
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of CID 155469360?
The IUPAC name of CID 155469360 (CID 155469360) is not available.
What is the SMILES notation for CID 155469360?
The canonical SMILES for CID 155469360 is CC(C)(C)OC(=O)[C@@H]1NC2(CCCCC2)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F.
What is the InChIKey of CID 155469360?
The InChIKey is SBFHOYALUYKNNM-ZVUIFXONSA-N. The full InChI is InChI=1S/C27H29Cl2FN2O3/c1-25(2,3)35-23(33)22-20(16-8-7-9-18(29)21(16)30)27(26(32-22)12-5-4-6-13-26)17-11-10-15(28)14-19(17)31-24(27)34/h7-11,14,20,22,32H,4-6,12-13H2,1-3H3,(H,31,34)/t20-,22+,27+/m0/s1.
What are the key properties of CID 155469360?
CID 155469360 has a molecular weight of 519.44 g/mol, XLogP of 6.12, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 155469360 is sourced from PubChem (CID 155469360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).