2-chloro-N-[1-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]piperidin-4-yl]-3-[6-(trifluoromethoxy)-3-pyridinyl]benzamide

C30H33ClF3N5O2 — CID 118155552

IUPAC2-chloro-N-[1-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]piperidin-4-yl]-3-[6-(trifluoromethoxy)-3-pyridinyl]benzamide
SMILESCC1CCN(c2ccc(CN3CCC(NC(=O)c4cccc(-c5ccc(OC(F)(F)F)nc5)c4Cl)CC3)cn2)CC1
InChIInChI=1S/C30H33ClF3N5O2/c1-20-9-15-39(16-10-20)26-7-5-21(17-35-26)19-38-13-11-23(12-14-38)37-29(40)25-4-2-3-24(28(25)31)22-6-8-27(36-18-22)41-30(32,33)34/h2-8,17-18,20,23H,9-16,19H2,1H3,(H,37,40)
InChIKeyZBADHKXGRUBJEP-UHFFFAOYSA-N
MW588.07 g/mol
LogP6.33
Rot. Bonds7

About 2-chloro-N-[1-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]piperidin-4-yl]-3-[6-(trifluoromethoxy)-3-pyridinyl]benzamide

2-chloro-N-[1-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]piperidin-4-yl]-3-[6-(trifluoromethoxy)-3-pyridinyl]benzamide (PubChem CID 118155552) has the molecular formula C30H33ClF3N5O2 and a molecular weight of 588.07 g/mol. Its IUPAC name is 2-chloro-N-[1-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]piperidin-4-yl]-3-[6-(trifluoromethoxy)-3-pyridinyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[1-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]piperidin-4-yl]-3-[6-(trifluoromethoxy)-3-pyridinyl]benzamide
PubChem CID118155552
Molecular FormulaC30H33ClF3N5O2
Molecular Weight588.07 g/mol
Exact Mass587.23
IUPAC Name2-chloro-N-[1-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]piperidin-4-yl]-3-[6-(trifluoromethoxy)-3-pyridinyl]benzamide
SMILESCC1CCN(c2ccc(CN3CCC(NC(=O)c4cccc(-c5ccc(OC(F)(F)F)nc5)c4Cl)CC3)cn2)CC1
InChIInChI=1S/C30H33ClF3N5O2/c1-20-9-15-39(16-10-20)26-7-5-21(17-35-26)19-38-13-11-23(12-14-38)37-29(40)25-4-2-3-24(28(25)31)22-6-8-27(36-18-22)41-30(32,33)34/h2-8,17-18,20,23H,9-16,19H2,1H3,(H,37,40)
InChIKeyZBADHKXGRUBJEP-UHFFFAOYSA-N
XLogP6.33
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.07
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[1-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]piperidin-4-yl]-3-[6-(trifluoromethoxy)-3-pyridinyl]benzamide?
The IUPAC name of 2-chloro-N-[1-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]piperidin-4-yl]-3-[6-(trifluoromethoxy)-3-pyridinyl]benzamide (CID 118155552) is 2-chloro-N-[1-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]piperidin-4-yl]-3-[6-(trifluoromethoxy)-3-pyridinyl]benzamide.
What is the SMILES notation for 2-chloro-N-[1-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]piperidin-4-yl]-3-[6-(trifluoromethoxy)-3-pyridinyl]benzamide?
The canonical SMILES for 2-chloro-N-[1-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]piperidin-4-yl]-3-[6-(trifluoromethoxy)-3-pyridinyl]benzamide is CC1CCN(c2ccc(CN3CCC(NC(=O)c4cccc(-c5ccc(OC(F)(F)F)nc5)c4Cl)CC3)cn2)CC1.
What is the InChIKey of 2-chloro-N-[1-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]piperidin-4-yl]-3-[6-(trifluoromethoxy)-3-pyridinyl]benzamide?
The InChIKey is ZBADHKXGRUBJEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClF3N5O2/c1-20-9-15-39(16-10-20)26-7-5-21(17-35-26)19-38-13-11-23(12-14-38)37-29(40)25-4-2-3-24(28(25)31)22-6-8-27(36-18-22)41-30(32,33)34/h2-8,17-18,20,23H,9-16,19H2,1H3,(H,37,40).
What are the key properties of 2-chloro-N-[1-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]piperidin-4-yl]-3-[6-(trifluoromethoxy)-3-pyridinyl]benzamide?
2-chloro-N-[1-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]piperidin-4-yl]-3-[6-(trifluoromethoxy)-3-pyridinyl]benzamide has a molecular weight of 588.07 g/mol, XLogP of 6.33, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[1-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]piperidin-4-yl]-3-[6-(trifluoromethoxy)-3-pyridinyl]benzamide is sourced from PubChem (CID 118155552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).