CID 176612131

C31H35Cl2FN2O5 — CID 176612131

IUPAC—
SMILESCOC(=O)C1NC2(CCCCC2)[C@@]2(C(=O)N(CCC(=O)OC(C)(C)C)c3cc(Cl)ccc32)C1c1cccc(Cl)c1F
InChIInChI=1S/C31H35Cl2FN2O5/c1-29(2,3)41-23(37)13-16-36-22-17-18(32)11-12-20(22)31(28(36)39)24(19-9-8-10-21(33)25(19)34)26(27(38)40-4)35-30(31)14-6-5-7-15-30/h8-12,17,24,26,35H,5-7,13-16H2,1-4H3/t24?,26?,31-/m1/s1
InChIKeyDSCFHIKNEURROP-GJSJXFOISA-N
MW605.53 g/mol
LogP6.08
Rot. Bonds5

About CID 176612131

CID 176612131 (PubChem CID 176612131) has the molecular formula C31H35Cl2FN2O5 and a molecular weight of 605.53 g/mol.

Molecular Properties

Compound NameCID 176612131
PubChem CID176612131
Molecular FormulaC31H35Cl2FN2O5
Molecular Weight605.53 g/mol
Exact Mass604.19
IUPAC Name—
SMILESCOC(=O)C1NC2(CCCCC2)[C@@]2(C(=O)N(CCC(=O)OC(C)(C)C)c3cc(Cl)ccc32)C1c1cccc(Cl)c1F
InChIInChI=1S/C31H35Cl2FN2O5/c1-29(2,3)41-23(37)13-16-36-22-17-18(32)11-12-20(22)31(28(36)39)24(19-9-8-10-21(33)25(19)34)26(27(38)40-4)35-30(31)14-6-5-7-15-30/h8-12,17,24,26,35H,5-7,13-16H2,1-4H3/t24?,26?,31-/m1/s1
InChIKeyDSCFHIKNEURROP-GJSJXFOISA-N
XLogP6.08
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.53
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of CID 176612131?
The IUPAC name of CID 176612131 (CID 176612131) is not available.
What is the SMILES notation for CID 176612131?
The canonical SMILES for CID 176612131 is COC(=O)C1NC2(CCCCC2)[C@@]2(C(=O)N(CCC(=O)OC(C)(C)C)c3cc(Cl)ccc32)C1c1cccc(Cl)c1F.
What is the InChIKey of CID 176612131?
The InChIKey is DSCFHIKNEURROP-GJSJXFOISA-N. The full InChI is InChI=1S/C31H35Cl2FN2O5/c1-29(2,3)41-23(37)13-16-36-22-17-18(32)11-12-20(22)31(28(36)39)24(19-9-8-10-21(33)25(19)34)26(27(38)40-4)35-30(31)14-6-5-7-15-30/h8-12,17,24,26,35H,5-7,13-16H2,1-4H3/t24?,26?,31-/m1/s1.
What are the key properties of CID 176612131?
CID 176612131 has a molecular weight of 605.53 g/mol, XLogP of 6.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176612131 is sourced from PubChem (CID 176612131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).