4-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 118155596

IUPAC4-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(Cc2ccc(N3CCC(NC(=O)c4cccc(-c5cccnc5)c4)CC3)nc2)CC1)c1ccc(Cl)c(-c2ccc(OC(F)(F)F)nc2)c1
InChIInChI=1S/C41H39ClF3N7O3/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)
InChIKeyXPDQAQCCHPVASF-UHFFFAOYSA-N
MW770.26 g/mol
LogP7.55
Rot. Bonds10

About 4-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

4-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 118155596) has the molecular formula C41H39ClF3N7O3 and a molecular weight of 770.26 g/mol. Its IUPAC name is 4-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 Name4-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 CID118155596
Molecular FormulaC41H39ClF3N7O3
Molecular Weight770.26 g/mol
Exact Mass769.28
IUPAC Name4-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(Cc2ccc(N3CCC(NC(=O)c4cccc(-c5cccnc5)c4)CC3)nc2)CC1)c1ccc(Cl)c(-c2ccc(OC(F)(F)F)nc2)c1
InChIInChI=1S/C41H39ClF3N7O3/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)
InChIKeyXPDQAQCCHPVASF-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 4-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 4-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 4-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 118155596) is 4-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 4-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 4-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(Cc2ccc(N3CCC(NC(=O)c4cccc(-c5cccnc5)c4)CC3)nc2)CC1)c1ccc(Cl)c(-c2ccc(OC(F)(F)F)nc2)c1.
What is the InChIKey of 4-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 XPDQAQCCHPVASF-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H39ClF3N7O3/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-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?
4-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 4-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 118155596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).