CID 172801387

C38H36Cl2FN3O4 — CID 172801387

IUPAC—
SMILESCC1(C)CCC2(CC1)N([C@H](c1ccccc1)[C@@H](O)c1ccccc1)[C@@H](C(=O)O)[C@H](c1c(F)ccnc1Cl)C21C(=O)Nc2cc(Cl)ccc21
InChIInChI=1S/C38H36Cl2FN3O4/c1-36(2)16-18-37(19-17-36)38(25-14-13-24(39)21-27(25)43-35(38)48)29(28-26(41)15-20-42-33(28)40)31(34(46)47)44(37)30(22-9-5-3-6-10-22)32(45)23-11-7-4-8-12-23/h3-15,20-21,29-32,45H,16-19H2,1-2H3,(H,43,48)(H,46,47)/t29-,30+,31+,32-,38?/m0/s1
InChIKeyQXJRTDGBLBXSMS-CRPAYLKTSA-N
MW688.63 g/mol
LogP8.08
Rot. Bonds6

About CID 172801387

CID 172801387 (PubChem CID 172801387) has the molecular formula C38H36Cl2FN3O4 and a molecular weight of 688.63 g/mol.

Molecular Properties

Compound NameCID 172801387
PubChem CID172801387
Molecular FormulaC38H36Cl2FN3O4
Molecular Weight688.63 g/mol
Exact Mass687.21
IUPAC Name—
SMILESCC1(C)CCC2(CC1)N([C@H](c1ccccc1)[C@@H](O)c1ccccc1)[C@@H](C(=O)O)[C@H](c1c(F)ccnc1Cl)C21C(=O)Nc2cc(Cl)ccc21
InChIInChI=1S/C38H36Cl2FN3O4/c1-36(2)16-18-37(19-17-36)38(25-14-13-24(39)21-27(25)43-35(38)48)29(28-26(41)15-20-42-33(28)40)31(34(46)47)44(37)30(22-9-5-3-6-10-22)32(45)23-11-7-4-8-12-23/h3-15,20-21,29-32,45H,16-19H2,1-2H3,(H,43,48)(H,46,47)/t29-,30+,31+,32-,38?/m0/s1
InChIKeyQXJRTDGBLBXSMS-CRPAYLKTSA-N
XLogP8.08
TPSA102.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.63
LogP ≤ 58.08
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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Frequently Asked Questions

What is the IUPAC name of CID 172801387?
The IUPAC name of CID 172801387 (CID 172801387) is not available.
What is the SMILES notation for CID 172801387?
The canonical SMILES for CID 172801387 is CC1(C)CCC2(CC1)N([C@H](c1ccccc1)[C@@H](O)c1ccccc1)[C@@H](C(=O)O)[C@H](c1c(F)ccnc1Cl)C21C(=O)Nc2cc(Cl)ccc21.
What is the InChIKey of CID 172801387?
The InChIKey is QXJRTDGBLBXSMS-CRPAYLKTSA-N. The full InChI is InChI=1S/C38H36Cl2FN3O4/c1-36(2)16-18-37(19-17-36)38(25-14-13-24(39)21-27(25)43-35(38)48)29(28-26(41)15-20-42-33(28)40)31(34(46)47)44(37)30(22-9-5-3-6-10-22)32(45)23-11-7-4-8-12-23/h3-15,20-21,29-32,45H,16-19H2,1-2H3,(H,43,48)(H,46,47)/t29-,30+,31+,32-,38?/m0/s1.
What are the key properties of CID 172801387?
CID 172801387 has a molecular weight of 688.63 g/mol, XLogP of 8.08, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172801387 is sourced from PubChem (CID 172801387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).