CID 171053366

C31H36Cl2FN3O2 — CID 171053366

IUPAC—
SMILESCCC1CCC(NC(=O)[C@@H]2NC3(CCCCC3)[C@@]3(C(=O)Nc4cc(Cl)ccc43)[C@H]2c2cccc(Cl)c2F)CC1
InChIInChI=1S/C31H36Cl2FN3O2/c1-2-18-9-12-20(13-10-18)35-28(38)27-25(21-7-6-8-23(33)26(21)34)31(30(37-27)15-4-3-5-16-30)22-14-11-19(32)17-24(22)36-29(31)39/h6-8,11,14,17-18,20,25,27,37H,2-5,9-10,12-13,15-16H2,1H3,(H,35,38)(H,36,39)/t18?,20?,25-,27+,31+/m0/s1
InChIKeyGQLVLGQCQKLAAX-YOHBTLJGSA-N
MW572.55 g/mol
LogP6.87
Rot. Bonds4

About CID 171053366

CID 171053366 (PubChem CID 171053366) has the molecular formula C31H36Cl2FN3O2 and a molecular weight of 572.55 g/mol.

Molecular Properties

Compound NameCID 171053366
PubChem CID171053366
Molecular FormulaC31H36Cl2FN3O2
Molecular Weight572.55 g/mol
Exact Mass571.22
IUPAC Name—
SMILESCCC1CCC(NC(=O)[C@@H]2NC3(CCCCC3)[C@@]3(C(=O)Nc4cc(Cl)ccc43)[C@H]2c2cccc(Cl)c2F)CC1
InChIInChI=1S/C31H36Cl2FN3O2/c1-2-18-9-12-20(13-10-18)35-28(38)27-25(21-7-6-8-23(33)26(21)34)31(30(37-27)15-4-3-5-16-30)22-14-11-19(32)17-24(22)36-29(31)39/h6-8,11,14,17-18,20,25,27,37H,2-5,9-10,12-13,15-16H2,1H3,(H,35,38)(H,36,39)/t18?,20?,25-,27+,31+/m0/s1
InChIKeyGQLVLGQCQKLAAX-YOHBTLJGSA-N
XLogP6.87
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.55
LogP ≤ 56.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of CID 171053366?
The IUPAC name of CID 171053366 (CID 171053366) is not available.
What is the SMILES notation for CID 171053366?
The canonical SMILES for CID 171053366 is CCC1CCC(NC(=O)[C@@H]2NC3(CCCCC3)[C@@]3(C(=O)Nc4cc(Cl)ccc43)[C@H]2c2cccc(Cl)c2F)CC1.
What is the InChIKey of CID 171053366?
The InChIKey is GQLVLGQCQKLAAX-YOHBTLJGSA-N. The full InChI is InChI=1S/C31H36Cl2FN3O2/c1-2-18-9-12-20(13-10-18)35-28(38)27-25(21-7-6-8-23(33)26(21)34)31(30(37-27)15-4-3-5-16-30)22-14-11-19(32)17-24(22)36-29(31)39/h6-8,11,14,17-18,20,25,27,37H,2-5,9-10,12-13,15-16H2,1H3,(H,35,38)(H,36,39)/t18?,20?,25-,27+,31+/m0/s1.
What are the key properties of CID 171053366?
CID 171053366 has a molecular weight of 572.55 g/mol, XLogP of 6.87, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171053366 is sourced from PubChem (CID 171053366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).