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

C30H29Cl2F6N3O2 — CID 54585386

IUPAC3,5-dichloro-N-[3-[4-[[4-(trifluoromethyl)phenoxy]-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]pyridine-4-carboxamide
SMILESCC(CCNC(=O)c1c(Cl)cncc1Cl)N1CCC(C(Oc2ccc(C(F)(F)F)cc2)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C30H29Cl2F6N3O2/c1-18(10-13-40-28(42)26-24(31)16-39-17-25(26)32)41-14-11-20(12-15-41)27(19-2-4-21(5-3-19)29(33,34)35)43-23-8-6-22(7-9-23)30(36,37)38/h2-9,16-18,20,27H,10-15H2,1H3,(H,40,42)
InChIKeyGDDLZCIDYMGDBW-UHFFFAOYSA-N
MW648.48 g/mol
LogP8.47
Rot. Bonds9

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

3,5-dichloro-N-[3-[4-[[4-(trifluoromethyl)phenoxy]-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]pyridine-4-carboxamide (PubChem CID 54585386) has the molecular formula C30H29Cl2F6N3O2 and a molecular weight of 648.48 g/mol. Its IUPAC name is 3,5-dichloro-N-[3-[4-[[4-(trifluoromethyl)phenoxy]-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name3,5-dichloro-N-[3-[4-[[4-(trifluoromethyl)phenoxy]-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]pyridine-4-carboxamide
PubChem CID54585386
Molecular FormulaC30H29Cl2F6N3O2
Molecular Weight648.48 g/mol
Exact Mass647.15
IUPAC Name3,5-dichloro-N-[3-[4-[[4-(trifluoromethyl)phenoxy]-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]pyridine-4-carboxamide
SMILESCC(CCNC(=O)c1c(Cl)cncc1Cl)N1CCC(C(Oc2ccc(C(F)(F)F)cc2)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C30H29Cl2F6N3O2/c1-18(10-13-40-28(42)26-24(31)16-39-17-25(26)32)41-14-11-20(12-15-41)27(19-2-4-21(5-3-19)29(33,34)35)43-23-8-6-22(7-9-23)30(36,37)38/h2-9,16-18,20,27H,10-15H2,1H3,(H,40,42)
InChIKeyGDDLZCIDYMGDBW-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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Related Compounds

3,5-dichloro-N-[3-[4-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]pyridine-4-carboxamide
CID 68971032
3,5-dichloro-N-[3-[4-[(6-fluoro-2-pyridinyl)oxy-[4-(trifluoromethoxy)phenyl]methyl]piperidin-1-yl]butyl]pyridine-4-carboxamide
CID 11227330
N-[3-[4-[(4-bromophenyl)-[(6-methyl-2-pyridinyl)oxy]methyl]piperidin-1-yl]butyl]-3,5-dichloropyridine-4-carboxamide
CID 54580469
(2R)-2-[4-[phenoxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]propan-1-ol
CID 68971762
2-[3-[4-[phenoxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]pyridine-3-carboxamide
CID 154287849
3,5-dichloro-N-[3-[4-[4-methoxy-N-(thiophen-3-ylmethyl)anilino]piperidin-1-yl]butyl]pyridine-4-carboxamide
CID 68971925
N-[3-[4-[(4-bromophenyl)-(1,3-thiazol-2-yloxy)methyl]piperidin-1-yl]butyl]-2,2,2-trifluoroacetamide
CID 87640147
2-chloro-6-methyl-N-[3-[4-[2-[4-(trifluoromethyl)phenyl]-1,3-benzodioxol-2-yl]piperidin-1-yl]butyl]benzamide
CID 68971741
2-chloro-N-[(3R)-3-[4-[[(4-methoxyphenyl)-thiophen-3-ylmethyl]amino]piperidin-1-yl]butyl]-6-methylbenzamide
CID 68974537
N-[2-(1-butan-2-ylpiperidin-4-yl)ethyl]-4-propan-2-ylbenzamide
CID 166683841
3-N-(3-methylbutyl)-5-N-[4-(trifluoromethyl)phenyl]pyridine-3,5-dicarboxamide
CID 109107173
1-N-ethyl-4-N-[(3R)-3-[4-[4-methoxy-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-2,6-dimethylbenzene-1,4-dicarboxamide
CID 68971738

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-N-[3-[4-[[4-(trifluoromethyl)phenoxy]-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]pyridine-4-carboxamide?
The IUPAC name of 3,5-dichloro-N-[3-[4-[[4-(trifluoromethyl)phenoxy]-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]pyridine-4-carboxamide (CID 54585386) is 3,5-dichloro-N-[3-[4-[[4-(trifluoromethyl)phenoxy]-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]pyridine-4-carboxamide.
What is the SMILES notation for 3,5-dichloro-N-[3-[4-[[4-(trifluoromethyl)phenoxy]-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]pyridine-4-carboxamide?
The canonical SMILES for 3,5-dichloro-N-[3-[4-[[4-(trifluoromethyl)phenoxy]-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]pyridine-4-carboxamide is CC(CCNC(=O)c1c(Cl)cncc1Cl)N1CCC(C(Oc2ccc(C(F)(F)F)cc2)c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of 3,5-dichloro-N-[3-[4-[[4-(trifluoromethyl)phenoxy]-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]pyridine-4-carboxamide?
The InChIKey is GDDLZCIDYMGDBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29Cl2F6N3O2/c1-18(10-13-40-28(42)26-24(31)16-39-17-25(26)32)41-14-11-20(12-15-41)27(19-2-4-21(5-3-19)29(33,34)35)43-23-8-6-22(7-9-23)30(36,37)38/h2-9,16-18,20,27H,10-15H2,1H3,(H,40,42).
What are the key properties of 3,5-dichloro-N-[3-[4-[[4-(trifluoromethyl)phenoxy]-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]pyridine-4-carboxamide?
3,5-dichloro-N-[3-[4-[[4-(trifluoromethyl)phenoxy]-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]pyridine-4-carboxamide 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 3,5-dichloro-N-[3-[4-[[4-(trifluoromethyl)phenoxy]-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]pyridine-4-carboxamide is sourced from PubChem (CID 54585386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).