CID 156860455

C30H34Cl2FN3O3 — CID 156860455

IUPAC—
SMILESCCN1[C@@H](C(=O)NC2CC(C)(O)C2)[C@H](c2cccc(Cl)c2F)[C@]2(C(=O)Nc3cc(Cl)ccc32)C12CCCCC2
InChIInChI=1S/C30H34Cl2FN3O3/c1-3-36-25(26(37)34-18-15-28(2,39)16-18)23(19-8-7-9-21(32)24(19)33)30(29(36)12-5-4-6-13-29)20-11-10-17(31)14-22(20)35-27(30)38/h7-11,14,18,23,25,39H,3-6,12-13,15-16H2,1-2H3,(H,34,37)(H,35,38)/t18?,23-,25+,28?,30+/m0/s1
InChIKeyKPMSQNDTPFIPAN-MYOFKLRWSA-N
MW574.52 g/mol
LogP5.54
Rot. Bonds4

About CID 156860455

CID 156860455 (PubChem CID 156860455) has the molecular formula C30H34Cl2FN3O3 and a molecular weight of 574.52 g/mol.

Molecular Properties

Compound NameCID 156860455
PubChem CID156860455
Molecular FormulaC30H34Cl2FN3O3
Molecular Weight574.52 g/mol
Exact Mass573.20
IUPAC Name—
SMILESCCN1[C@@H](C(=O)NC2CC(C)(O)C2)[C@H](c2cccc(Cl)c2F)[C@]2(C(=O)Nc3cc(Cl)ccc32)C12CCCCC2
InChIInChI=1S/C30H34Cl2FN3O3/c1-3-36-25(26(37)34-18-15-28(2,39)16-18)23(19-8-7-9-21(32)24(19)33)30(29(36)12-5-4-6-13-29)20-11-10-17(31)14-22(20)35-27(30)38/h7-11,14,18,23,25,39H,3-6,12-13,15-16H2,1-2H3,(H,34,37)(H,35,38)/t18?,23-,25+,28?,30+/m0/s1
InChIKeyKPMSQNDTPFIPAN-MYOFKLRWSA-N
XLogP5.54
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.52
LogP ≤ 55.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of CID 156860455?
The IUPAC name of CID 156860455 (CID 156860455) is not available.
What is the SMILES notation for CID 156860455?
The canonical SMILES for CID 156860455 is CCN1[C@@H](C(=O)NC2CC(C)(O)C2)[C@H](c2cccc(Cl)c2F)[C@]2(C(=O)Nc3cc(Cl)ccc32)C12CCCCC2.
What is the InChIKey of CID 156860455?
The InChIKey is KPMSQNDTPFIPAN-MYOFKLRWSA-N. The full InChI is InChI=1S/C30H34Cl2FN3O3/c1-3-36-25(26(37)34-18-15-28(2,39)16-18)23(19-8-7-9-21(32)24(19)33)30(29(36)12-5-4-6-13-29)20-11-10-17(31)14-22(20)35-27(30)38/h7-11,14,18,23,25,39H,3-6,12-13,15-16H2,1-2H3,(H,34,37)(H,35,38)/t18?,23-,25+,28?,30+/m0/s1.
What are the key properties of CID 156860455?
CID 156860455 has a molecular weight of 574.52 g/mol, XLogP of 5.54, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 156860455 is sourced from PubChem (CID 156860455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).