CID 70871718

C39H35Cl2FN2O3 — CID 70871718

IUPAC—
SMILESCC1(C)CCC2(CC1)N1[C@H](c3ccccc3)[C@H](c3ccccc3)OC(=O)[C@H]1[C@H](c1cc(F)cc(Cl)c1)[C@@]21C(=O)Nc2cc(Cl)ccc21
InChIInChI=1S/C39H35Cl2FN2O3/c1-37(2)15-17-38(18-16-37)39(29-14-13-26(40)22-30(29)43-36(39)46)31(25-19-27(41)21-28(42)20-25)33-35(45)47-34(24-11-7-4-8-12-24)32(44(33)38)23-9-5-3-6-10-23/h3-14,19-22,31-34H,15-18H2,1-2H3,(H,43,46)/t31-,32+,33+,34-,39-/m0/s1
InChIKeyFFDCIQQNTJVPOW-URESZWQBSA-N
MW669.62 g/mol
LogP9.17
Rot. Bonds3

About CID 70871718

CID 70871718 (PubChem CID 70871718) has the molecular formula C39H35Cl2FN2O3 and a molecular weight of 669.62 g/mol.

Molecular Properties

Compound NameCID 70871718
PubChem CID70871718
Molecular FormulaC39H35Cl2FN2O3
Molecular Weight669.62 g/mol
Exact Mass668.20
IUPAC Name—
SMILESCC1(C)CCC2(CC1)N1[C@H](c3ccccc3)[C@H](c3ccccc3)OC(=O)[C@H]1[C@H](c1cc(F)cc(Cl)c1)[C@@]21C(=O)Nc2cc(Cl)ccc21
InChIInChI=1S/C39H35Cl2FN2O3/c1-37(2)15-17-38(18-16-37)39(29-14-13-26(40)22-30(29)43-36(39)46)31(25-19-27(41)21-28(42)20-25)33-35(45)47-34(24-11-7-4-8-12-24)32(44(33)38)23-9-5-3-6-10-23/h3-14,19-22,31-34H,15-18H2,1-2H3,(H,43,46)/t31-,32+,33+,34-,39-/m0/s1
InChIKeyFFDCIQQNTJVPOW-URESZWQBSA-N
XLogP9.17
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.62
LogP ≤ 59.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of CID 70871718?
The IUPAC name of CID 70871718 (CID 70871718) is not available.
What is the SMILES notation for CID 70871718?
The canonical SMILES for CID 70871718 is CC1(C)CCC2(CC1)N1[C@H](c3ccccc3)[C@H](c3ccccc3)OC(=O)[C@H]1[C@H](c1cc(F)cc(Cl)c1)[C@@]21C(=O)Nc2cc(Cl)ccc21.
What is the InChIKey of CID 70871718?
The InChIKey is FFDCIQQNTJVPOW-URESZWQBSA-N. The full InChI is InChI=1S/C39H35Cl2FN2O3/c1-37(2)15-17-38(18-16-37)39(29-14-13-26(40)22-30(29)43-36(39)46)31(25-19-27(41)21-28(42)20-25)33-35(45)47-34(24-11-7-4-8-12-24)32(44(33)38)23-9-5-3-6-10-23/h3-14,19-22,31-34H,15-18H2,1-2H3,(H,43,46)/t31-,32+,33+,34-,39-/m0/s1.
What are the key properties of CID 70871718?
CID 70871718 has a molecular weight of 669.62 g/mol, XLogP of 9.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 70871718 is sourced from PubChem (CID 70871718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).