CID 175866271

C31H36Cl2FN3O3 — CID 175866271

IUPAC—
SMILESCN1[C@@H](C(=O)NC2CCC(CO)CC2)[C@H](c2cccc(Cl)c2F)[C@]2(C(=O)Nc3cc(Cl)ccc32)C12CCCCC2
InChIInChI=1S/C31H36Cl2FN3O3/c1-37-27(28(39)35-20-11-8-18(17-38)9-12-20)25(21-6-5-7-23(33)26(21)34)31(30(37)14-3-2-4-15-30)22-13-10-19(32)16-24(22)36-29(31)40/h5-7,10,13,16,18,20,25,27,38H,2-4,8-9,11-12,14-15,17H2,1H3,(H,35,39)(H,36,40)/t18?,20?,25-,27+,31+/m0/s1
InChIKeyXRWTXLVGAQELCA-YOHBTLJGSA-N
MW588.55 g/mol
LogP5.79
Rot. Bonds4

About CID 175866271

CID 175866271 (PubChem CID 175866271) has the molecular formula C31H36Cl2FN3O3 and a molecular weight of 588.55 g/mol.

Molecular Properties

Compound NameCID 175866271
PubChem CID175866271
Molecular FormulaC31H36Cl2FN3O3
Molecular Weight588.55 g/mol
Exact Mass587.21
IUPAC Name—
SMILESCN1[C@@H](C(=O)NC2CCC(CO)CC2)[C@H](c2cccc(Cl)c2F)[C@]2(C(=O)Nc3cc(Cl)ccc32)C12CCCCC2
InChIInChI=1S/C31H36Cl2FN3O3/c1-37-27(28(39)35-20-11-8-18(17-38)9-12-20)25(21-6-5-7-23(33)26(21)34)31(30(37)14-3-2-4-15-30)22-13-10-19(32)16-24(22)36-29(31)40/h5-7,10,13,16,18,20,25,27,38H,2-4,8-9,11-12,14-15,17H2,1H3,(H,35,39)(H,36,40)/t18?,20?,25-,27+,31+/m0/s1
InChIKeyXRWTXLVGAQELCA-YOHBTLJGSA-N
XLogP5.79
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.55
LogP ≤ 55.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 175866271?
The IUPAC name of CID 175866271 (CID 175866271) is not available.
What is the SMILES notation for CID 175866271?
The canonical SMILES for CID 175866271 is CN1[C@@H](C(=O)NC2CCC(CO)CC2)[C@H](c2cccc(Cl)c2F)[C@]2(C(=O)Nc3cc(Cl)ccc32)C12CCCCC2.
What is the InChIKey of CID 175866271?
The InChIKey is XRWTXLVGAQELCA-YOHBTLJGSA-N. The full InChI is InChI=1S/C31H36Cl2FN3O3/c1-37-27(28(39)35-20-11-8-18(17-38)9-12-20)25(21-6-5-7-23(33)26(21)34)31(30(37)14-3-2-4-15-30)22-13-10-19(32)16-24(22)36-29(31)40/h5-7,10,13,16,18,20,25,27,38H,2-4,8-9,11-12,14-15,17H2,1H3,(H,35,39)(H,36,40)/t18?,20?,25-,27+,31+/m0/s1.
What are the key properties of CID 175866271?
CID 175866271 has a molecular weight of 588.55 g/mol, XLogP of 5.79, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 175866271 is sourced from PubChem (CID 175866271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).