2-methyl-N-[6-[1-(pyridin-4-ylmethyl)piperidin-3-yl]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]benzamide

C31H29F3N4O2 — CID 59436705

IUPAC2-methyl-N-[6-[1-(pyridin-4-ylmethyl)piperidin-3-yl]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]benzamide
SMILESCc1c(C(=O)Nc2ccc(C3CCCN(Cc4ccncc4)C3)nc2)cccc1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C31H29F3N4O2/c1-21-27(23-7-10-26(11-8-23)40-31(32,33)34)5-2-6-28(21)30(39)37-25-9-12-29(36-18-25)24-4-3-17-38(20-24)19-22-13-15-35-16-14-22/h2,5-16,18,24H,3-4,17,19-20H2,1H3,(H,37,39)
InChIKeyNVZOPNSDHGESKY-UHFFFAOYSA-N
MW546.59 g/mol
LogP6.98
Rot. Bonds7

About 2-methyl-N-[6-[1-(pyridin-4-ylmethyl)piperidin-3-yl]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]benzamide

2-methyl-N-[6-[1-(pyridin-4-ylmethyl)piperidin-3-yl]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]benzamide (PubChem CID 59436705) has the molecular formula C31H29F3N4O2 and a molecular weight of 546.59 g/mol. Its IUPAC name is 2-methyl-N-[6-[1-(pyridin-4-ylmethyl)piperidin-3-yl]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]benzamide.

Molecular Properties

Compound Name2-methyl-N-[6-[1-(pyridin-4-ylmethyl)piperidin-3-yl]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]benzamide
PubChem CID59436705
Molecular FormulaC31H29F3N4O2
Molecular Weight546.59 g/mol
Exact Mass546.22
IUPAC Name2-methyl-N-[6-[1-(pyridin-4-ylmethyl)piperidin-3-yl]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]benzamide
SMILESCc1c(C(=O)Nc2ccc(C3CCCN(Cc4ccncc4)C3)nc2)cccc1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C31H29F3N4O2/c1-21-27(23-7-10-26(11-8-23)40-31(32,33)34)5-2-6-28(21)30(39)37-25-9-12-29(36-18-25)24-4-3-17-38(20-24)19-22-13-15-35-16-14-22/h2,5-16,18,24H,3-4,17,19-20H2,1H3,(H,37,39)
InChIKeyNVZOPNSDHGESKY-UHFFFAOYSA-N
XLogP6.98
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.59
LogP ≤ 56.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[6-[1-(pyridin-4-ylmethyl)piperidin-3-yl]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]benzamide?
The IUPAC name of 2-methyl-N-[6-[1-(pyridin-4-ylmethyl)piperidin-3-yl]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]benzamide (CID 59436705) is 2-methyl-N-[6-[1-(pyridin-4-ylmethyl)piperidin-3-yl]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]benzamide.
What is the SMILES notation for 2-methyl-N-[6-[1-(pyridin-4-ylmethyl)piperidin-3-yl]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]benzamide?
The canonical SMILES for 2-methyl-N-[6-[1-(pyridin-4-ylmethyl)piperidin-3-yl]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]benzamide is Cc1c(C(=O)Nc2ccc(C3CCCN(Cc4ccncc4)C3)nc2)cccc1-c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 2-methyl-N-[6-[1-(pyridin-4-ylmethyl)piperidin-3-yl]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]benzamide?
The InChIKey is NVZOPNSDHGESKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F3N4O2/c1-21-27(23-7-10-26(11-8-23)40-31(32,33)34)5-2-6-28(21)30(39)37-25-9-12-29(36-18-25)24-4-3-17-38(20-24)19-22-13-15-35-16-14-22/h2,5-16,18,24H,3-4,17,19-20H2,1H3,(H,37,39).
What are the key properties of 2-methyl-N-[6-[1-(pyridin-4-ylmethyl)piperidin-3-yl]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]benzamide?
2-methyl-N-[6-[1-(pyridin-4-ylmethyl)piperidin-3-yl]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]benzamide has a molecular weight of 546.59 g/mol, XLogP of 6.98, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[6-[1-(pyridin-4-ylmethyl)piperidin-3-yl]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]benzamide is sourced from PubChem (CID 59436705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).