2,6-dimethyl-N-[3-[4-[(R)-(6-methyl-2-pyridinyl)oxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]-4-pyridin-4-ylbenzamide

C37H41F3N4O2 — CID 11331101

IUPAC2,6-dimethyl-N-[3-[4-[(R)-(6-methyl-2-pyridinyl)oxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]-4-pyridin-4-ylbenzamide
SMILESCc1cccc(O[C@@H](c2ccc(C(F)(F)F)cc2)C2CCN(C(C)CCNC(=O)c3c(C)cc(-c4ccncc4)cc3C)CC2)n1
InChIInChI=1S/C37H41F3N4O2/c1-24-22-31(28-13-17-41-18-14-28)23-25(2)34(24)36(45)42-19-12-27(4)44-20-15-30(16-21-44)35(46-33-7-5-6-26(3)43-33)29-8-10-32(11-9-29)37(38,39)40/h5-11,13-14,17-18,22-23,27,30,35H,12,15-16,19-21H2,1-4H3,(H,42,45)/t27?,35-/m0/s1
InChIKeyWMVNFNTYFIHRIU-JFIHQKCHSA-N
MW630.76 g/mol
LogP8.13
Rot. Bonds10

About 2,6-dimethyl-N-[3-[4-[(R)-(6-methyl-2-pyridinyl)oxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]-4-pyridin-4-ylbenzamide

2,6-dimethyl-N-[3-[4-[(R)-(6-methyl-2-pyridinyl)oxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]-4-pyridin-4-ylbenzamide (PubChem CID 11331101) has the molecular formula C37H41F3N4O2 and a molecular weight of 630.76 g/mol. Its IUPAC name is 2,6-dimethyl-N-[3-[4-[(R)-(6-methyl-2-pyridinyl)oxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]-4-pyridin-4-ylbenzamide.

Molecular Properties

Compound Name2,6-dimethyl-N-[3-[4-[(R)-(6-methyl-2-pyridinyl)oxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]-4-pyridin-4-ylbenzamide
PubChem CID11331101
Molecular FormulaC37H41F3N4O2
Molecular Weight630.76 g/mol
Exact Mass630.32
IUPAC Name2,6-dimethyl-N-[3-[4-[(R)-(6-methyl-2-pyridinyl)oxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]-4-pyridin-4-ylbenzamide
SMILESCc1cccc(O[C@@H](c2ccc(C(F)(F)F)cc2)C2CCN(C(C)CCNC(=O)c3c(C)cc(-c4ccncc4)cc3C)CC2)n1
InChIInChI=1S/C37H41F3N4O2/c1-24-22-31(28-13-17-41-18-14-28)23-25(2)34(24)36(45)42-19-12-27(4)44-20-15-30(16-21-44)35(46-33-7-5-6-26(3)43-33)29-8-10-32(11-9-29)37(38,39)40/h5-11,13-14,17-18,22-23,27,30,35H,12,15-16,19-21H2,1-4H3,(H,42,45)/t27?,35-/m0/s1
InChIKeyWMVNFNTYFIHRIU-JFIHQKCHSA-N
XLogP8.13
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.76
LogP ≤ 58.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-N-[3-[4-[(R)-(6-methyl-2-pyridinyl)oxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]-4-pyridin-4-ylbenzamide?
The IUPAC name of 2,6-dimethyl-N-[3-[4-[(R)-(6-methyl-2-pyridinyl)oxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]-4-pyridin-4-ylbenzamide (CID 11331101) is 2,6-dimethyl-N-[3-[4-[(R)-(6-methyl-2-pyridinyl)oxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]-4-pyridin-4-ylbenzamide.
What is the SMILES notation for 2,6-dimethyl-N-[3-[4-[(R)-(6-methyl-2-pyridinyl)oxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]-4-pyridin-4-ylbenzamide?
The canonical SMILES for 2,6-dimethyl-N-[3-[4-[(R)-(6-methyl-2-pyridinyl)oxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]-4-pyridin-4-ylbenzamide is Cc1cccc(O[C@@H](c2ccc(C(F)(F)F)cc2)C2CCN(C(C)CCNC(=O)c3c(C)cc(-c4ccncc4)cc3C)CC2)n1.
What is the InChIKey of 2,6-dimethyl-N-[3-[4-[(R)-(6-methyl-2-pyridinyl)oxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]-4-pyridin-4-ylbenzamide?
The InChIKey is WMVNFNTYFIHRIU-JFIHQKCHSA-N. The full InChI is InChI=1S/C37H41F3N4O2/c1-24-22-31(28-13-17-41-18-14-28)23-25(2)34(24)36(45)42-19-12-27(4)44-20-15-30(16-21-44)35(46-33-7-5-6-26(3)43-33)29-8-10-32(11-9-29)37(38,39)40/h5-11,13-14,17-18,22-23,27,30,35H,12,15-16,19-21H2,1-4H3,(H,42,45)/t27?,35-/m0/s1.
What are the key properties of 2,6-dimethyl-N-[3-[4-[(R)-(6-methyl-2-pyridinyl)oxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]-4-pyridin-4-ylbenzamide?
2,6-dimethyl-N-[3-[4-[(R)-(6-methyl-2-pyridinyl)oxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]-4-pyridin-4-ylbenzamide has a molecular weight of 630.76 g/mol, XLogP of 8.13, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-N-[3-[4-[(R)-(6-methyl-2-pyridinyl)oxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]-4-pyridin-4-ylbenzamide is sourced from PubChem (CID 11331101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).