3,5-dichloro-N-[3-[4-[(3-fluorophenoxy)-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]pyridine-4-carboxamide

C29H29Cl2F4N3O2 — CID 11365412

IUPAC3,5-dichloro-N-[3-[4-[(3-fluorophenoxy)-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]pyridine-4-carboxamide
SMILESCC(CCNC(=O)c1c(Cl)cncc1Cl)N1CCC(C(Oc2cccc(F)c2)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C29H29Cl2F4N3O2/c1-18(9-12-37-28(39)26-24(30)16-36-17-25(26)31)38-13-10-20(11-14-38)27(40-23-4-2-3-22(32)15-23)19-5-7-21(8-6-19)29(33,34)35/h2-8,15-18,20,27H,9-14H2,1H3,(H,37,39)
InChIKeyJVEPBRRLJSYTHH-UHFFFAOYSA-N
MW598.47 g/mol
LogP7.59
Rot. Bonds9

About 3,5-dichloro-N-[3-[4-[(3-fluorophenoxy)-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]pyridine-4-carboxamide

3,5-dichloro-N-[3-[4-[(3-fluorophenoxy)-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]pyridine-4-carboxamide (PubChem CID 11365412) has the molecular formula C29H29Cl2F4N3O2 and a molecular weight of 598.47 g/mol. Its IUPAC name is 3,5-dichloro-N-[3-[4-[(3-fluorophenoxy)-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name3,5-dichloro-N-[3-[4-[(3-fluorophenoxy)-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]pyridine-4-carboxamide
PubChem CID11365412
Molecular FormulaC29H29Cl2F4N3O2
Molecular Weight598.47 g/mol
Exact Mass597.16
IUPAC Name3,5-dichloro-N-[3-[4-[(3-fluorophenoxy)-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]pyridine-4-carboxamide
SMILESCC(CCNC(=O)c1c(Cl)cncc1Cl)N1CCC(C(Oc2cccc(F)c2)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C29H29Cl2F4N3O2/c1-18(9-12-37-28(39)26-24(30)16-36-17-25(26)31)38-13-10-20(11-14-38)27(40-23-4-2-3-22(32)15-23)19-5-7-21(8-6-19)29(33,34)35/h2-8,15-18,20,27H,9-14H2,1H3,(H,37,39)
InChIKeyJVEPBRRLJSYTHH-UHFFFAOYSA-N
XLogP7.59
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.47
LogP ≤ 57.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-N-[3-[4-[(3-fluorophenoxy)-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]pyridine-4-carboxamide?
The IUPAC name of 3,5-dichloro-N-[3-[4-[(3-fluorophenoxy)-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]pyridine-4-carboxamide (CID 11365412) is 3,5-dichloro-N-[3-[4-[(3-fluorophenoxy)-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]pyridine-4-carboxamide.
What is the SMILES notation for 3,5-dichloro-N-[3-[4-[(3-fluorophenoxy)-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]pyridine-4-carboxamide?
The canonical SMILES for 3,5-dichloro-N-[3-[4-[(3-fluorophenoxy)-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]pyridine-4-carboxamide is CC(CCNC(=O)c1c(Cl)cncc1Cl)N1CCC(C(Oc2cccc(F)c2)c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of 3,5-dichloro-N-[3-[4-[(3-fluorophenoxy)-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]pyridine-4-carboxamide?
The InChIKey is JVEPBRRLJSYTHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29Cl2F4N3O2/c1-18(9-12-37-28(39)26-24(30)16-36-17-25(26)31)38-13-10-20(11-14-38)27(40-23-4-2-3-22(32)15-23)19-5-7-21(8-6-19)29(33,34)35/h2-8,15-18,20,27H,9-14H2,1H3,(H,37,39).
What are the key properties of 3,5-dichloro-N-[3-[4-[(3-fluorophenoxy)-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]pyridine-4-carboxamide?
3,5-dichloro-N-[3-[4-[(3-fluorophenoxy)-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]pyridine-4-carboxamide has a molecular weight of 598.47 g/mol, XLogP of 7.59, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-N-[3-[4-[(3-fluorophenoxy)-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]pyridine-4-carboxamide is sourced from PubChem (CID 11365412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).