CID 98454356

C29H22Cl3N3O3 — CID 98454356

IUPAC—
SMILESCc1c(Cl)ccc2c1NC(=O)[C@@]21N2CCC[C@@H]2[C@@H](C(=O)c2ccc(Cl)cc2Cl)[C@@]12C(=O)Nc1ccccc12
InChIInChI=1S/C29H22Cl3N3O3/c1-14-19(31)11-10-18-24(14)34-27(38)29(18)28(17-5-2-3-6-21(17)33-26(28)37)23(22-7-4-12-35(22)29)25(36)16-9-8-15(30)13-20(16)32/h2-3,5-6,8-11,13,22-23H,4,7,12H2,1H3,(H,33,37)(H,34,38)/t22-,23+,28+,29+/m1/s1
InChIKeyVUIKFZDLADUMFA-WGTZDZHJSA-N
MW566.87 g/mol
LogP5.97
Rot. Bonds2

About CID 98454356

CID 98454356 (PubChem CID 98454356) has the molecular formula C29H22Cl3N3O3 and a molecular weight of 566.87 g/mol.

Molecular Properties

Compound NameCID 98454356
PubChem CID98454356
Molecular FormulaC29H22Cl3N3O3
Molecular Weight566.87 g/mol
Exact Mass565.07
IUPAC Name—
SMILESCc1c(Cl)ccc2c1NC(=O)[C@@]21N2CCC[C@@H]2[C@@H](C(=O)c2ccc(Cl)cc2Cl)[C@@]12C(=O)Nc1ccccc12
InChIInChI=1S/C29H22Cl3N3O3/c1-14-19(31)11-10-18-24(14)34-27(38)29(18)28(17-5-2-3-6-21(17)33-26(28)37)23(22-7-4-12-35(22)29)25(36)16-9-8-15(30)13-20(16)32/h2-3,5-6,8-11,13,22-23H,4,7,12H2,1H3,(H,33,37)(H,34,38)/t22-,23+,28+,29+/m1/s1
InChIKeyVUIKFZDLADUMFA-WGTZDZHJSA-N
XLogP5.97
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.87
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of CID 98454356?
The IUPAC name of CID 98454356 (CID 98454356) is not available.
What is the SMILES notation for CID 98454356?
The canonical SMILES for CID 98454356 is Cc1c(Cl)ccc2c1NC(=O)[C@@]21N2CCC[C@@H]2[C@@H](C(=O)c2ccc(Cl)cc2Cl)[C@@]12C(=O)Nc1ccccc12.
What is the InChIKey of CID 98454356?
The InChIKey is VUIKFZDLADUMFA-WGTZDZHJSA-N. The full InChI is InChI=1S/C29H22Cl3N3O3/c1-14-19(31)11-10-18-24(14)34-27(38)29(18)28(17-5-2-3-6-21(17)33-26(28)37)23(22-7-4-12-35(22)29)25(36)16-9-8-15(30)13-20(16)32/h2-3,5-6,8-11,13,22-23H,4,7,12H2,1H3,(H,33,37)(H,34,38)/t22-,23+,28+,29+/m1/s1.
What are the key properties of CID 98454356?
CID 98454356 has a molecular weight of 566.87 g/mol, XLogP of 5.97, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 98454356 is sourced from PubChem (CID 98454356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).