CID 166753042

C32H30Cl2FN3O4 — CID 166753042

IUPAC—
SMILESCOC(=O)c1ccc(N(C)C(=O)C2NC3(CCCCC3)[C@@]3(C(=O)Nc4cc(Cl)ccc43)C2c2cccc(Cl)c2F)cc1
InChIInChI=1S/C32H30Cl2FN3O4/c1-38(20-12-9-18(10-13-20)29(40)42-2)28(39)27-25(21-7-6-8-23(34)26(21)35)32(31(37-27)15-4-3-5-16-31)22-14-11-19(33)17-24(22)36-30(32)41/h6-14,17,25,27,37H,3-5,15-16H2,1-2H3,(H,36,41)/t25?,27?,32-/m1/s1
InChIKeyNZTIUMQEVXFCNU-UOLLPAKTSA-N
MW610.51 g/mol
LogP6.23
Rot. Bonds4

About CID 166753042

CID 166753042 (PubChem CID 166753042) has the molecular formula C32H30Cl2FN3O4 and a molecular weight of 610.51 g/mol.

Molecular Properties

Compound NameCID 166753042
PubChem CID166753042
Molecular FormulaC32H30Cl2FN3O4
Molecular Weight610.51 g/mol
Exact Mass609.16
IUPAC Name—
SMILESCOC(=O)c1ccc(N(C)C(=O)C2NC3(CCCCC3)[C@@]3(C(=O)Nc4cc(Cl)ccc43)C2c2cccc(Cl)c2F)cc1
InChIInChI=1S/C32H30Cl2FN3O4/c1-38(20-12-9-18(10-13-20)29(40)42-2)28(39)27-25(21-7-6-8-23(34)26(21)35)32(31(37-27)15-4-3-5-16-31)22-14-11-19(33)17-24(22)36-30(32)41/h6-14,17,25,27,37H,3-5,15-16H2,1-2H3,(H,36,41)/t25?,27?,32-/m1/s1
InChIKeyNZTIUMQEVXFCNU-UOLLPAKTSA-N
XLogP6.23
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.51
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of CID 166753042?
The IUPAC name of CID 166753042 (CID 166753042) is not available.
What is the SMILES notation for CID 166753042?
The canonical SMILES for CID 166753042 is COC(=O)c1ccc(N(C)C(=O)C2NC3(CCCCC3)[C@@]3(C(=O)Nc4cc(Cl)ccc43)C2c2cccc(Cl)c2F)cc1.
What is the InChIKey of CID 166753042?
The InChIKey is NZTIUMQEVXFCNU-UOLLPAKTSA-N. The full InChI is InChI=1S/C32H30Cl2FN3O4/c1-38(20-12-9-18(10-13-20)29(40)42-2)28(39)27-25(21-7-6-8-23(34)26(21)35)32(31(37-27)15-4-3-5-16-31)22-14-11-19(33)17-24(22)36-30(32)41/h6-14,17,25,27,37H,3-5,15-16H2,1-2H3,(H,36,41)/t25?,27?,32-/m1/s1.
What are the key properties of CID 166753042?
CID 166753042 has a molecular weight of 610.51 g/mol, XLogP of 6.23, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 166753042 is sourced from PubChem (CID 166753042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).