CID 118458378

C33H36Cl2FN3O4 — CID 118458378

IUPAC—
SMILESCN1[C@@H](C(=O)NC23CCC(C(=O)O)(CC2)CC3)[C@H](c2cccc(Cl)c2F)[C@]2(C(=O)Nc3cc(Cl)ccc32)C12CCCCC2
InChIInChI=1S/C33H36Cl2FN3O4/c1-39-26(27(40)38-31-15-12-30(13-16-31,14-17-31)29(42)43)24(20-6-5-7-22(35)25(20)36)33(32(39)10-3-2-4-11-32)21-9-8-19(34)18-23(21)37-28(33)41/h5-9,18,24,26H,2-4,10-17H2,1H3,(H,37,41)(H,38,40)(H,42,43)/t24-,26+,30?,31?,33+/m0/s1
InChIKeySHYFEBUYIACRQU-IBJHQLCKSA-N
MW628.57 g/mol
LogP6.42
Rot. Bonds4

About CID 118458378

CID 118458378 (PubChem CID 118458378) has the molecular formula C33H36Cl2FN3O4 and a molecular weight of 628.57 g/mol.

Molecular Properties

Compound NameCID 118458378
PubChem CID118458378
Molecular FormulaC33H36Cl2FN3O4
Molecular Weight628.57 g/mol
Exact Mass627.21
IUPAC Name—
SMILESCN1[C@@H](C(=O)NC23CCC(C(=O)O)(CC2)CC3)[C@H](c2cccc(Cl)c2F)[C@]2(C(=O)Nc3cc(Cl)ccc32)C12CCCCC2
InChIInChI=1S/C33H36Cl2FN3O4/c1-39-26(27(40)38-31-15-12-30(13-16-31,14-17-31)29(42)43)24(20-6-5-7-22(35)25(20)36)33(32(39)10-3-2-4-11-32)21-9-8-19(34)18-23(21)37-28(33)41/h5-9,18,24,26H,2-4,10-17H2,1H3,(H,37,41)(H,38,40)(H,42,43)/t24-,26+,30?,31?,33+/m0/s1
InChIKeySHYFEBUYIACRQU-IBJHQLCKSA-N
XLogP6.42
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.57
LogP ≤ 56.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of CID 118458378?
The IUPAC name of CID 118458378 (CID 118458378) is not available.
What is the SMILES notation for CID 118458378?
The canonical SMILES for CID 118458378 is CN1[C@@H](C(=O)NC23CCC(C(=O)O)(CC2)CC3)[C@H](c2cccc(Cl)c2F)[C@]2(C(=O)Nc3cc(Cl)ccc32)C12CCCCC2.
What is the InChIKey of CID 118458378?
The InChIKey is SHYFEBUYIACRQU-IBJHQLCKSA-N. The full InChI is InChI=1S/C33H36Cl2FN3O4/c1-39-26(27(40)38-31-15-12-30(13-16-31,14-17-31)29(42)43)24(20-6-5-7-22(35)25(20)36)33(32(39)10-3-2-4-11-32)21-9-8-19(34)18-23(21)37-28(33)41/h5-9,18,24,26H,2-4,10-17H2,1H3,(H,37,41)(H,38,40)(H,42,43)/t24-,26+,30?,31?,33+/m0/s1.
What are the key properties of CID 118458378?
CID 118458378 has a molecular weight of 628.57 g/mol, XLogP of 6.42, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 118458378 is sourced from PubChem (CID 118458378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).