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

C30H33ClF3N5O2 — CID 118155551

IUPAC4-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)c4ccc(Cl)c(-c5ccc(OC(F)(F)F)nc5)c4)CC3)cn2)CC1
InChIInChI=1S/C30H33ClF3N5O2/c1-20-8-14-39(15-9-20)27-6-2-21(17-35-27)19-38-12-10-24(11-13-38)37-29(40)22-3-5-26(31)25(16-22)23-4-7-28(36-18-23)41-30(32,33)34/h2-7,16-18,20,24H,8-15,19H2,1H3,(H,37,40)
InChIKeyPGHURDTZQKJNBB-UHFFFAOYSA-N
MW588.07 g/mol
LogP6.33
Rot. Bonds7

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

4-chloro-N-[1-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]piperidin-4-yl]-3-[6-(trifluoromethoxy)-3-pyridinyl]benzamide (PubChem CID 118155551) has the molecular formula C30H33ClF3N5O2 and a molecular weight of 588.07 g/mol. Its IUPAC name is 4-chloro-N-[1-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]piperidin-4-yl]-3-[6-(trifluoromethoxy)-3-pyridinyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[1-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]piperidin-4-yl]-3-[6-(trifluoromethoxy)-3-pyridinyl]benzamide
PubChem CID118155551
Molecular FormulaC30H33ClF3N5O2
Molecular Weight588.07 g/mol
Exact Mass587.23
IUPAC Name4-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)c4ccc(Cl)c(-c5ccc(OC(F)(F)F)nc5)c4)CC3)cn2)CC1
InChIInChI=1S/C30H33ClF3N5O2/c1-20-8-14-39(15-9-20)27-6-2-21(17-35-27)19-38-12-10-24(11-13-38)37-29(40)22-3-5-26(31)25(16-22)23-4-7-28(36-18-23)41-30(32,33)34/h2-7,16-18,20,24H,8-15,19H2,1H3,(H,37,40)
InChIKeyPGHURDTZQKJNBB-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 4-chloro-N-[1-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]piperidin-4-yl]-3-[6-(trifluoromethoxy)-3-pyridinyl]benzamide?
The IUPAC name of 4-chloro-N-[1-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]piperidin-4-yl]-3-[6-(trifluoromethoxy)-3-pyridinyl]benzamide (CID 118155551) is 4-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 4-chloro-N-[1-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]piperidin-4-yl]-3-[6-(trifluoromethoxy)-3-pyridinyl]benzamide?
The canonical SMILES for 4-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)c4ccc(Cl)c(-c5ccc(OC(F)(F)F)nc5)c4)CC3)cn2)CC1.
What is the InChIKey of 4-chloro-N-[1-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]piperidin-4-yl]-3-[6-(trifluoromethoxy)-3-pyridinyl]benzamide?
The InChIKey is PGHURDTZQKJNBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClF3N5O2/c1-20-8-14-39(15-9-20)27-6-2-21(17-35-27)19-38-12-10-24(11-13-38)37-29(40)22-3-5-26(31)25(16-22)23-4-7-28(36-18-23)41-30(32,33)34/h2-7,16-18,20,24H,8-15,19H2,1H3,(H,37,40).
What are the key properties of 4-chloro-N-[1-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]piperidin-4-yl]-3-[6-(trifluoromethoxy)-3-pyridinyl]benzamide?
4-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 4-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 118155551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).