CID 70872137

C31H36Cl2FN3O3 — CID 70872137

IUPAC—
SMILESCC1(C)CCC2(CC1)N[C@@H](C(=O)NC1CCC(O)CC1)[C@H](c1cccc(Cl)c1F)[C@]21C(=O)Nc2cc(Cl)ccc21
InChIInChI=1S/C31H36Cl2FN3O3/c1-29(2)12-14-30(15-13-29)31(21-11-6-17(32)16-23(21)36-28(31)40)24(20-4-3-5-22(33)25(20)34)26(37-30)27(39)35-18-7-9-19(38)10-8-18/h3-6,11,16,18-19,24,26,37-38H,7-10,12-15H2,1-2H3,(H,35,39)(H,36,40)/t18?,19?,24-,26+,31+/m0/s1
InChIKeyXYVIMIHFMVWPSL-PXGHDTJISA-N
MW588.55 g/mol
LogP5.84
Rot. Bonds3

About CID 70872137

CID 70872137 (PubChem CID 70872137) has the molecular formula C31H36Cl2FN3O3 and a molecular weight of 588.55 g/mol.

Molecular Properties

Compound NameCID 70872137
PubChem CID70872137
Molecular FormulaC31H36Cl2FN3O3
Molecular Weight588.55 g/mol
Exact Mass587.21
IUPAC Name—
SMILESCC1(C)CCC2(CC1)N[C@@H](C(=O)NC1CCC(O)CC1)[C@H](c1cccc(Cl)c1F)[C@]21C(=O)Nc2cc(Cl)ccc21
InChIInChI=1S/C31H36Cl2FN3O3/c1-29(2)12-14-30(15-13-29)31(21-11-6-17(32)16-23(21)36-28(31)40)24(20-4-3-5-22(33)25(20)34)26(37-30)27(39)35-18-7-9-19(38)10-8-18/h3-6,11,16,18-19,24,26,37-38H,7-10,12-15H2,1-2H3,(H,35,39)(H,36,40)/t18?,19?,24-,26+,31+/m0/s1
InChIKeyXYVIMIHFMVWPSL-PXGHDTJISA-N
XLogP5.84
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.55
LogP ≤ 55.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of CID 70872137?
The IUPAC name of CID 70872137 (CID 70872137) is not available.
What is the SMILES notation for CID 70872137?
The canonical SMILES for CID 70872137 is CC1(C)CCC2(CC1)N[C@@H](C(=O)NC1CCC(O)CC1)[C@H](c1cccc(Cl)c1F)[C@]21C(=O)Nc2cc(Cl)ccc21.
What is the InChIKey of CID 70872137?
The InChIKey is XYVIMIHFMVWPSL-PXGHDTJISA-N. The full InChI is InChI=1S/C31H36Cl2FN3O3/c1-29(2)12-14-30(15-13-29)31(21-11-6-17(32)16-23(21)36-28(31)40)24(20-4-3-5-22(33)25(20)34)26(37-30)27(39)35-18-7-9-19(38)10-8-18/h3-6,11,16,18-19,24,26,37-38H,7-10,12-15H2,1-2H3,(H,35,39)(H,36,40)/t18?,19?,24-,26+,31+/m0/s1.
What are the key properties of CID 70872137?
CID 70872137 has a molecular weight of 588.55 g/mol, XLogP of 5.84, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 70872137 is sourced from PubChem (CID 70872137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).