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HZKBLVKLARJXIY-UHFFFAOYSA-N

C30H29Cl2F6N3O2 — CID 11204521

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC3,5-dichloro-N-[3-[4-[[2-(trifluoromethyl)phenoxy]-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]pyridine-4-carboxamide
SMILESCC(CCNC(=O)c1c(Cl)cncc1Cl)N1CCC(C(Oc2ccccc2C(F)(F)F)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C30H29Cl2F6N3O2/c1-18(10-13-40-28(42)26-23(31)16-39-17-24(26)32)41-14-11-20(12-15-41)27(19-6-8-21(9-7-19)29(33,34)35)43-25-5-3-2-4-22(25)30(36,37)38/h2-9,16-18,20,27H,10-15H2,1H3,(H,40,42)
InChIKeyHZKBLVKLARJXIY-UHFFFAOYSA-N
MW648.48 g/mol
LogP8.47
Rot. Bonds9

About HZKBLVKLARJXIY-UHFFFAOYSA-N

HZKBLVKLARJXIY-UHFFFAOYSA-N (PubChem CID 11204521) has the molecular formula C30H29Cl2F6N3O2 and a molecular weight of 648.48 g/mol. Its IUPAC name is 3,5-dichloro-N-[3-[4-[[2-(trifluoromethyl)phenoxy]-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]pyridine-4-carboxamide.

Molecular Properties

Compound NameHZKBLVKLARJXIY-UHFFFAOYSA-N
PubChem CID11204521
Molecular FormulaC30H29Cl2F6N3O2
Molecular Weight648.48 g/mol
Exact Mass647.15
IUPAC Name3,5-dichloro-N-[3-[4-[[2-(trifluoromethyl)phenoxy]-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]pyridine-4-carboxamide
SMILESCC(CCNC(=O)c1c(Cl)cncc1Cl)N1CCC(C(Oc2ccccc2C(F)(F)F)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C30H29Cl2F6N3O2/c1-18(10-13-40-28(42)26-23(31)16-39-17-24(26)32)41-14-11-20(12-15-41)27(19-6-8-21(9-7-19)29(33,34)35)43-25-5-3-2-4-22(25)30(36,37)38/h2-9,16-18,20,27H,10-15H2,1H3,(H,40,42)
InChIKeyHZKBLVKLARJXIY-UHFFFAOYSA-N
XLogP8.47
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.48
LogP ≤ 58.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of HZKBLVKLARJXIY-UHFFFAOYSA-N?
The IUPAC name of HZKBLVKLARJXIY-UHFFFAOYSA-N (CID 11204521) is 3,5-dichloro-N-[3-[4-[[2-(trifluoromethyl)phenoxy]-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]pyridine-4-carboxamide.
What is the SMILES notation for HZKBLVKLARJXIY-UHFFFAOYSA-N?
The canonical SMILES for HZKBLVKLARJXIY-UHFFFAOYSA-N is CC(CCNC(=O)c1c(Cl)cncc1Cl)N1CCC(C(Oc2ccccc2C(F)(F)F)c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of HZKBLVKLARJXIY-UHFFFAOYSA-N?
The InChIKey is HZKBLVKLARJXIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29Cl2F6N3O2/c1-18(10-13-40-28(42)26-23(31)16-39-17-24(26)32)41-14-11-20(12-15-41)27(19-6-8-21(9-7-19)29(33,34)35)43-25-5-3-2-4-22(25)30(36,37)38/h2-9,16-18,20,27H,10-15H2,1H3,(H,40,42).
What are the key properties of HZKBLVKLARJXIY-UHFFFAOYSA-N?
HZKBLVKLARJXIY-UHFFFAOYSA-N has a molecular weight of 648.48 g/mol, XLogP of 8.47, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for HZKBLVKLARJXIY-UHFFFAOYSA-N is sourced from PubChem (CID 11204521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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