CID 118458385

C32H35Cl2FN4O4 — CID 118458385

IUPAC—
SMILESCN1[C@@H](C(=O)NC23CCC(C(=O)O)(CC2)CC3)[C@H](c2cccc(Cl)c2F)[C@]2(C(=O)Nc3cc(Cl)ncc32)C12CC(C)(C)C2
InChIInChI=1S/C32H35Cl2FN4O4/c1-28(2)15-31(16-28)32(18-14-36-21(34)13-20(18)37-26(32)41)22(17-5-4-6-19(33)23(17)35)24(39(31)3)25(40)38-30-10-7-29(8-11-30,9-12-30)27(42)43/h4-6,13-14,22,24H,7-12,15-16H2,1-3H3,(H,37,41)(H,38,40)(H,42,43)/t22-,24+,29?,30?,32+/m0/s1
InChIKeyQNEIOAAFOPQYOX-PSLVDBMOSA-N
MW629.56 g/mol
LogP5.67
Rot. Bonds4

About CID 118458385

CID 118458385 (PubChem CID 118458385) has the molecular formula C32H35Cl2FN4O4 and a molecular weight of 629.56 g/mol.

Molecular Properties

Compound NameCID 118458385
PubChem CID118458385
Molecular FormulaC32H35Cl2FN4O4
Molecular Weight629.56 g/mol
Exact Mass628.20
IUPAC Name—
SMILESCN1[C@@H](C(=O)NC23CCC(C(=O)O)(CC2)CC3)[C@H](c2cccc(Cl)c2F)[C@]2(C(=O)Nc3cc(Cl)ncc32)C12CC(C)(C)C2
InChIInChI=1S/C32H35Cl2FN4O4/c1-28(2)15-31(16-28)32(18-14-36-21(34)13-20(18)37-26(32)41)22(17-5-4-6-19(33)23(17)35)24(39(31)3)25(40)38-30-10-7-29(8-11-30,9-12-30)27(42)43/h4-6,13-14,22,24H,7-12,15-16H2,1-3H3,(H,37,41)(H,38,40)(H,42,43)/t22-,24+,29?,30?,32+/m0/s1
InChIKeyQNEIOAAFOPQYOX-PSLVDBMOSA-N
XLogP5.67
TPSA111.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.56
LogP ≤ 55.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 118458385?
The IUPAC name of CID 118458385 (CID 118458385) is not available.
What is the SMILES notation for CID 118458385?
The canonical SMILES for CID 118458385 is CN1[C@@H](C(=O)NC23CCC(C(=O)O)(CC2)CC3)[C@H](c2cccc(Cl)c2F)[C@]2(C(=O)Nc3cc(Cl)ncc32)C12CC(C)(C)C2.
What is the InChIKey of CID 118458385?
The InChIKey is QNEIOAAFOPQYOX-PSLVDBMOSA-N. The full InChI is InChI=1S/C32H35Cl2FN4O4/c1-28(2)15-31(16-28)32(18-14-36-21(34)13-20(18)37-26(32)41)22(17-5-4-6-19(33)23(17)35)24(39(31)3)25(40)38-30-10-7-29(8-11-30,9-12-30)27(42)43/h4-6,13-14,22,24H,7-12,15-16H2,1-3H3,(H,37,41)(H,38,40)(H,42,43)/t22-,24+,29?,30?,32+/m0/s1.
What are the key properties of CID 118458385?
CID 118458385 has a molecular weight of 629.56 g/mol, XLogP of 5.67, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 118458385 is sourced from PubChem (CID 118458385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).