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

C42H40ClF3N6O3 — CID 118155466

IUPAC2-chloro-N-[1-[[6-[4-[(3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]-3-pyridinyl]methyl]piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]benzamide
SMILESO=C(NC1CCN(c2ccc(CN3CCC(NC(=O)c4cccc(-c5ccc(OC(F)(F)F)cc5)c4Cl)CC3)cn2)CC1)c1cccc(-c2cccnc2)c1
InChIInChI=1S/C42H40ClF3N6O3/c43-39-36(29-10-12-35(13-11-29)55-42(44,45)46)7-2-8-37(39)41(54)50-33-15-20-51(21-16-33)27-28-9-14-38(48-25-28)52-22-17-34(18-23-52)49-40(53)31-5-1-4-30(24-31)32-6-3-19-47-26-32/h1-14,19,24-26,33-34H,15-18,20-23,27H2,(H,49,53)(H,50,54)
InChIKeyTZIFUIPCZXBFDW-UHFFFAOYSA-N
MW769.27 g/mol
LogP8.16
Rot. Bonds10

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

2-chloro-N-[1-[[6-[4-[(3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]-3-pyridinyl]methyl]piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]benzamide (PubChem CID 118155466) has the molecular formula C42H40ClF3N6O3 and a molecular weight of 769.27 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-[4-(trifluoromethoxy)phenyl]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-[4-(trifluoromethoxy)phenyl]benzamide
PubChem CID118155466
Molecular FormulaC42H40ClF3N6O3
Molecular Weight769.27 g/mol
Exact Mass768.28
IUPAC Name2-chloro-N-[1-[[6-[4-[(3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]-3-pyridinyl]methyl]piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]benzamide
SMILESO=C(NC1CCN(c2ccc(CN3CCC(NC(=O)c4cccc(-c5ccc(OC(F)(F)F)cc5)c4Cl)CC3)cn2)CC1)c1cccc(-c2cccnc2)c1
InChIInChI=1S/C42H40ClF3N6O3/c43-39-36(29-10-12-35(13-11-29)55-42(44,45)46)7-2-8-37(39)41(54)50-33-15-20-51(21-16-33)27-28-9-14-38(48-25-28)52-22-17-34(18-23-52)49-40(53)31-5-1-4-30(24-31)32-6-3-19-47-26-32/h1-14,19,24-26,33-34H,15-18,20-23,27H2,(H,49,53)(H,50,54)
InChIKeyTZIFUIPCZXBFDW-UHFFFAOYSA-N
XLogP8.16
TPSA99.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.27
LogP ≤ 58.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-chloro-N-[1-[[6-[4-[(3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]-3-pyridinyl]methyl]piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]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-[4-(trifluoromethoxy)phenyl]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-[4-(trifluoromethoxy)phenyl]benzamide (CID 118155466) is 2-chloro-N-[1-[[6-[4-[(3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]-3-pyridinyl]methyl]piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]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-[4-(trifluoromethoxy)phenyl]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-[4-(trifluoromethoxy)phenyl]benzamide is O=C(NC1CCN(c2ccc(CN3CCC(NC(=O)c4cccc(-c5ccc(OC(F)(F)F)cc5)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-[4-(trifluoromethoxy)phenyl]benzamide?
The InChIKey is TZIFUIPCZXBFDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H40ClF3N6O3/c43-39-36(29-10-12-35(13-11-29)55-42(44,45)46)7-2-8-37(39)41(54)50-33-15-20-51(21-16-33)27-28-9-14-38(48-25-28)52-22-17-34(18-23-52)49-40(53)31-5-1-4-30(24-31)32-6-3-19-47-26-32/h1-14,19,24-26,33-34H,15-18,20-23,27H2,(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-[4-(trifluoromethoxy)phenyl]benzamide?
2-chloro-N-[1-[[6-[4-[(3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]-3-pyridinyl]methyl]piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]benzamide has a molecular weight of 769.27 g/mol, XLogP of 8.16, 10 rotatable bonds, 2 hydrogen bond donors, and 7 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-[4-(trifluoromethoxy)phenyl]benzamide is sourced from PubChem (CID 118155466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).