4-fluoro-N-[1-[[6-[4-[(3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]-3-pyridinyl]methyl]piperidin-4-yl]-3-[6-(trifluoromethoxy)-3-pyridinyl]benzamide

C41H39F4N7O3 — CID 118155428

IUPAC4-fluoro-N-[1-[[6-[4-[(3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]-3-pyridinyl]methyl]piperidin-4-yl]-3-[6-(trifluoromethoxy)-3-pyridinyl]benzamide
SMILESO=C(NC1CCN(Cc2ccc(N3CCC(NC(=O)c4cccc(-c5cccnc5)c4)CC3)nc2)CC1)c1ccc(F)c(-c2ccc(OC(F)(F)F)nc2)c1
InChIInChI=1S/C41H39F4N7O3/c42-36-9-7-30(22-35(36)32-8-11-38(48-25-32)55-41(43,44)45)40(54)49-33-12-17-51(18-13-33)26-27-6-10-37(47-23-27)52-19-14-34(15-20-52)50-39(53)29-4-1-3-28(21-29)31-5-2-16-46-24-31/h1-11,16,21-25,33-34H,12-15,17-20,26H2,(H,49,54)(H,50,53)
InChIKeyHTDYMTCLZSPBOY-UHFFFAOYSA-N
MW753.80 g/mol
LogP7.04
Rot. Bonds10

About 4-fluoro-N-[1-[[6-[4-[(3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]-3-pyridinyl]methyl]piperidin-4-yl]-3-[6-(trifluoromethoxy)-3-pyridinyl]benzamide

4-fluoro-N-[1-[[6-[4-[(3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]-3-pyridinyl]methyl]piperidin-4-yl]-3-[6-(trifluoromethoxy)-3-pyridinyl]benzamide (PubChem CID 118155428) has the molecular formula C41H39F4N7O3 and a molecular weight of 753.80 g/mol. Its IUPAC name is 4-fluoro-N-[1-[[6-[4-[(3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]-3-pyridinyl]methyl]piperidin-4-yl]-3-[6-(trifluoromethoxy)-3-pyridinyl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[1-[[6-[4-[(3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]-3-pyridinyl]methyl]piperidin-4-yl]-3-[6-(trifluoromethoxy)-3-pyridinyl]benzamide
PubChem CID118155428
Molecular FormulaC41H39F4N7O3
Molecular Weight753.80 g/mol
Exact Mass753.31
IUPAC Name4-fluoro-N-[1-[[6-[4-[(3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]-3-pyridinyl]methyl]piperidin-4-yl]-3-[6-(trifluoromethoxy)-3-pyridinyl]benzamide
SMILESO=C(NC1CCN(Cc2ccc(N3CCC(NC(=O)c4cccc(-c5cccnc5)c4)CC3)nc2)CC1)c1ccc(F)c(-c2ccc(OC(F)(F)F)nc2)c1
InChIInChI=1S/C41H39F4N7O3/c42-36-9-7-30(22-35(36)32-8-11-38(48-25-32)55-41(43,44)45)40(54)49-33-12-17-51(18-13-33)26-27-6-10-37(47-23-27)52-19-14-34(15-20-52)50-39(53)29-4-1-3-28(21-29)31-5-2-16-46-24-31/h1-11,16,21-25,33-34H,12-15,17-20,26H2,(H,49,54)(H,50,53)
InChIKeyHTDYMTCLZSPBOY-UHFFFAOYSA-N
XLogP7.04
TPSA112.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.80
LogP ≤ 57.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-fluoro-N-[1-[[6-[4-[(3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]-3-pyridinyl]methyl]piperidin-4-yl]-3-[6-(trifluoromethoxy)-3-pyridinyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[1-[[6-[4-[(3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]-3-pyridinyl]methyl]piperidin-4-yl]-3-[6-(trifluoromethoxy)-3-pyridinyl]benzamide?
The IUPAC name of 4-fluoro-N-[1-[[6-[4-[(3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]-3-pyridinyl]methyl]piperidin-4-yl]-3-[6-(trifluoromethoxy)-3-pyridinyl]benzamide (CID 118155428) is 4-fluoro-N-[1-[[6-[4-[(3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]-3-pyridinyl]methyl]piperidin-4-yl]-3-[6-(trifluoromethoxy)-3-pyridinyl]benzamide.
What is the SMILES notation for 4-fluoro-N-[1-[[6-[4-[(3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]-3-pyridinyl]methyl]piperidin-4-yl]-3-[6-(trifluoromethoxy)-3-pyridinyl]benzamide?
The canonical SMILES for 4-fluoro-N-[1-[[6-[4-[(3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]-3-pyridinyl]methyl]piperidin-4-yl]-3-[6-(trifluoromethoxy)-3-pyridinyl]benzamide is O=C(NC1CCN(Cc2ccc(N3CCC(NC(=O)c4cccc(-c5cccnc5)c4)CC3)nc2)CC1)c1ccc(F)c(-c2ccc(OC(F)(F)F)nc2)c1.
What is the InChIKey of 4-fluoro-N-[1-[[6-[4-[(3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]-3-pyridinyl]methyl]piperidin-4-yl]-3-[6-(trifluoromethoxy)-3-pyridinyl]benzamide?
The InChIKey is HTDYMTCLZSPBOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H39F4N7O3/c42-36-9-7-30(22-35(36)32-8-11-38(48-25-32)55-41(43,44)45)40(54)49-33-12-17-51(18-13-33)26-27-6-10-37(47-23-27)52-19-14-34(15-20-52)50-39(53)29-4-1-3-28(21-29)31-5-2-16-46-24-31/h1-11,16,21-25,33-34H,12-15,17-20,26H2,(H,49,54)(H,50,53).
What are the key properties of 4-fluoro-N-[1-[[6-[4-[(3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]-3-pyridinyl]methyl]piperidin-4-yl]-3-[6-(trifluoromethoxy)-3-pyridinyl]benzamide?
4-fluoro-N-[1-[[6-[4-[(3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]-3-pyridinyl]methyl]piperidin-4-yl]-3-[6-(trifluoromethoxy)-3-pyridinyl]benzamide has a molecular weight of 753.80 g/mol, XLogP of 7.04, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[1-[[6-[4-[(3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]-3-pyridinyl]methyl]piperidin-4-yl]-3-[6-(trifluoromethoxy)-3-pyridinyl]benzamide is sourced from PubChem (CID 118155428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).