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

C29H30Cl2F3N3O2 — CID 11376667

IUPAC3,5-dichloro-N-[3-[4-[phenoxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]pyridine-4-carboxamide
SMILESCC(CCNC(=O)c1c(Cl)cncc1Cl)N1CCC(C(Oc2ccccc2)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C29H30Cl2F3N3O2/c1-19(11-14-36-28(38)26-24(30)17-35-18-25(26)31)37-15-12-21(13-16-37)27(39-23-5-3-2-4-6-23)20-7-9-22(10-8-20)29(32,33)34/h2-10,17-19,21,27H,11-16H2,1H3,(H,36,38)
InChIKeyQGZPBSFUMWAXER-UHFFFAOYSA-N
MW580.48 g/mol
LogP7.45
Rot. Bonds9

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

3,5-dichloro-N-[3-[4-[phenoxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]pyridine-4-carboxamide (PubChem CID 11376667) has the molecular formula C29H30Cl2F3N3O2 and a molecular weight of 580.48 g/mol. Its IUPAC name is 3,5-dichloro-N-[3-[4-[phenoxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name3,5-dichloro-N-[3-[4-[phenoxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]pyridine-4-carboxamide
PubChem CID11376667
Molecular FormulaC29H30Cl2F3N3O2
Molecular Weight580.48 g/mol
Exact Mass579.17
IUPAC Name3,5-dichloro-N-[3-[4-[phenoxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]pyridine-4-carboxamide
SMILESCC(CCNC(=O)c1c(Cl)cncc1Cl)N1CCC(C(Oc2ccccc2)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C29H30Cl2F3N3O2/c1-19(11-14-36-28(38)26-24(30)17-35-18-25(26)31)37-15-12-21(13-16-37)27(39-23-5-3-2-4-6-23)20-7-9-22(10-8-20)29(32,33)34/h2-10,17-19,21,27H,11-16H2,1H3,(H,36,38)
InChIKeyQGZPBSFUMWAXER-UHFFFAOYSA-N
XLogP7.45
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.48
LogP ≤ 57.45
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-[phenoxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]pyridine-4-carboxamide?
The IUPAC name of 3,5-dichloro-N-[3-[4-[phenoxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]pyridine-4-carboxamide (CID 11376667) is 3,5-dichloro-N-[3-[4-[phenoxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]pyridine-4-carboxamide.
What is the SMILES notation for 3,5-dichloro-N-[3-[4-[phenoxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]pyridine-4-carboxamide?
The canonical SMILES for 3,5-dichloro-N-[3-[4-[phenoxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]pyridine-4-carboxamide is CC(CCNC(=O)c1c(Cl)cncc1Cl)N1CCC(C(Oc2ccccc2)c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of 3,5-dichloro-N-[3-[4-[phenoxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]pyridine-4-carboxamide?
The InChIKey is QGZPBSFUMWAXER-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30Cl2F3N3O2/c1-19(11-14-36-28(38)26-24(30)17-35-18-25(26)31)37-15-12-21(13-16-37)27(39-23-5-3-2-4-6-23)20-7-9-22(10-8-20)29(32,33)34/h2-10,17-19,21,27H,11-16H2,1H3,(H,36,38).
What are the key properties of 3,5-dichloro-N-[3-[4-[phenoxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]pyridine-4-carboxamide?
3,5-dichloro-N-[3-[4-[phenoxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]pyridine-4-carboxamide has a molecular weight of 580.48 g/mol, XLogP of 7.45, 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-[phenoxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]pyridine-4-carboxamide is sourced from PubChem (CID 11376667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).