CID 168850862

C30H40F3N5O5 — CID 168850862

IUPAC—
SMILESC[C@H]1CN(C(=O)OC(C)(C)C)CCCN1c1nc(-c2onc3c2CCC[C@@]32CCCCC23OCCO3)cc(C(F)(F)F)n1
InChIInChI=1S/C30H40F3N5O5/c1-19-18-37(26(39)42-27(2,3)4)13-8-14-38(19)25-34-21(17-22(35-25)30(31,32)33)23-20-9-7-11-28(24(20)36-43-23)10-5-6-12-29(28)40-15-16-41-29/h17,19H,5-16,18H2,1-4H3/t19-,28-/m0/s1
InChIKeyKPOMXWRIINQKKQ-VKGTZQKMSA-N
MW607.67 g/mol
LogP5.88
Rot. Bonds2

About CID 168850862

CID 168850862 (PubChem CID 168850862) has the molecular formula C30H40F3N5O5 and a molecular weight of 607.67 g/mol.

Molecular Properties

Compound NameCID 168850862
PubChem CID168850862
Molecular FormulaC30H40F3N5O5
Molecular Weight607.67 g/mol
Exact Mass607.30
IUPAC Name—
SMILESC[C@H]1CN(C(=O)OC(C)(C)C)CCCN1c1nc(-c2onc3c2CCC[C@@]32CCCCC23OCCO3)cc(C(F)(F)F)n1
InChIInChI=1S/C30H40F3N5O5/c1-19-18-37(26(39)42-27(2,3)4)13-8-14-38(19)25-34-21(17-22(35-25)30(31,32)33)23-20-9-7-11-28(24(20)36-43-23)10-5-6-12-29(28)40-15-16-41-29/h17,19H,5-16,18H2,1-4H3/t19-,28-/m0/s1
InChIKeyKPOMXWRIINQKKQ-VKGTZQKMSA-N
XLogP5.88
TPSA103.05 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.67
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of CID 168850862?
The IUPAC name of CID 168850862 (CID 168850862) is not available.
What is the SMILES notation for CID 168850862?
The canonical SMILES for CID 168850862 is C[C@H]1CN(C(=O)OC(C)(C)C)CCCN1c1nc(-c2onc3c2CCC[C@@]32CCCCC23OCCO3)cc(C(F)(F)F)n1.
What is the InChIKey of CID 168850862?
The InChIKey is KPOMXWRIINQKKQ-VKGTZQKMSA-N. The full InChI is InChI=1S/C30H40F3N5O5/c1-19-18-37(26(39)42-27(2,3)4)13-8-14-38(19)25-34-21(17-22(35-25)30(31,32)33)23-20-9-7-11-28(24(20)36-43-23)10-5-6-12-29(28)40-15-16-41-29/h17,19H,5-16,18H2,1-4H3/t19-,28-/m0/s1.
What are the key properties of CID 168850862?
CID 168850862 has a molecular weight of 607.67 g/mol, XLogP of 5.88, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 168850862 is sourced from PubChem (CID 168850862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).