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

C41H39ClF3N7O3 — CID 118155594

IUPAC2-chloro-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(c2ccc(CN3CCC(NC(=O)c4cccc(-c5ccc(OC(F)(F)F)nc5)c4Cl)CC3)cn2)CC1)c1cccc(-c2cccnc2)c1
InChIInChI=1S/C41H39ClF3N7O3/c42-38-34(31-10-12-37(48-25-31)55-41(43,44)45)7-2-8-35(38)40(54)50-32-13-18-51(19-14-32)26-27-9-11-36(47-23-27)52-20-15-33(16-21-52)49-39(53)29-5-1-4-28(22-29)30-6-3-17-46-24-30/h1-12,17,22-25,32-33H,13-16,18-21,26H2,(H,49,53)(H,50,54)
InChIKeyNADXNYLGXKGDLU-UHFFFAOYSA-N
MW770.26 g/mol
LogP7.55
Rot. Bonds10

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

2-chloro-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 118155594) has the molecular formula C41H39ClF3N7O3 and a molecular weight of 770.26 g/mol. Its IUPAC name is 2-chloro-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 Name2-chloro-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 CID118155594
Molecular FormulaC41H39ClF3N7O3
Molecular Weight770.26 g/mol
Exact Mass769.28
IUPAC Name2-chloro-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(c2ccc(CN3CCC(NC(=O)c4cccc(-c5ccc(OC(F)(F)F)nc5)c4Cl)CC3)cn2)CC1)c1cccc(-c2cccnc2)c1
InChIInChI=1S/C41H39ClF3N7O3/c42-38-34(31-10-12-37(48-25-31)55-41(43,44)45)7-2-8-35(38)40(54)50-32-13-18-51(19-14-32)26-27-9-11-36(47-23-27)52-20-15-33(16-21-52)49-39(53)29-5-1-4-28(22-29)30-6-3-17-46-24-30/h1-12,17,22-25,32-33H,13-16,18-21,26H2,(H,49,53)(H,50,54)
InChIKeyNADXNYLGXKGDLU-UHFFFAOYSA-N
XLogP7.55
TPSA112.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.26
LogP ≤ 57.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-chloro-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 2-chloro-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 2-chloro-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 118155594) is 2-chloro-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 2-chloro-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 2-chloro-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(c2ccc(CN3CCC(NC(=O)c4cccc(-c5ccc(OC(F)(F)F)nc5)c4Cl)CC3)cn2)CC1)c1cccc(-c2cccnc2)c1.
What is the InChIKey of 2-chloro-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 NADXNYLGXKGDLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H39ClF3N7O3/c42-38-34(31-10-12-37(48-25-31)55-41(43,44)45)7-2-8-35(38)40(54)50-32-13-18-51(19-14-32)26-27-9-11-36(47-23-27)52-20-15-33(16-21-52)49-39(53)29-5-1-4-28(22-29)30-6-3-17-46-24-30/h1-12,17,22-25,32-33H,13-16,18-21,26H2,(H,49,53)(H,50,54).
What are the key properties of 2-chloro-N-[1-[[6-[4-[(3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]-3-pyridinyl]methyl]piperidin-4-yl]-3-[6-(trifluoromethoxy)-3-pyridinyl]benzamide?
2-chloro-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 770.26 g/mol, XLogP of 7.55, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-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 118155594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).