4-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 118155461

IUPAC4-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(Cc2ccc(N3CCC(NC(=O)c4cccc(-c5cccnc5)c4)CC3)nc2)CC1)c1ccc(Cl)c(-c2ccc(OC(F)(F)F)cc2)c1
InChIInChI=1S/C42H40ClF3N6O3/c43-38-12-9-32(24-37(38)29-7-10-36(11-8-29)55-42(44,45)46)41(54)49-34-14-19-51(20-15-34)27-28-6-13-39(48-25-28)52-21-16-35(17-22-52)50-40(53)31-4-1-3-30(23-31)33-5-2-18-47-26-33/h1-13,18,23-26,34-35H,14-17,19-22,27H2,(H,49,54)(H,50,53)
InChIKeyFXQNLHLWBJWKHW-UHFFFAOYSA-N
MW769.27 g/mol
LogP8.16
Rot. Bonds10

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

4-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 118155461) has the molecular formula C42H40ClF3N6O3 and a molecular weight of 769.27 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-[4-(trifluoromethoxy)phenyl]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-[4-(trifluoromethoxy)phenyl]benzamide
PubChem CID118155461
Molecular FormulaC42H40ClF3N6O3
Molecular Weight769.27 g/mol
Exact Mass768.28
IUPAC Name4-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(Cc2ccc(N3CCC(NC(=O)c4cccc(-c5cccnc5)c4)CC3)nc2)CC1)c1ccc(Cl)c(-c2ccc(OC(F)(F)F)cc2)c1
InChIInChI=1S/C42H40ClF3N6O3/c43-38-12-9-32(24-37(38)29-7-10-36(11-8-29)55-42(44,45)46)41(54)49-34-14-19-51(20-15-34)27-28-6-13-39(48-25-28)52-21-16-35(17-22-52)50-40(53)31-4-1-3-30(23-31)33-5-2-18-47-26-33/h1-13,18,23-26,34-35H,14-17,19-22,27H2,(H,49,54)(H,50,53)
InChIKeyFXQNLHLWBJWKHW-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 4-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 4-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 4-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 118155461) is 4-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 4-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 4-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(Cc2ccc(N3CCC(NC(=O)c4cccc(-c5cccnc5)c4)CC3)nc2)CC1)c1ccc(Cl)c(-c2ccc(OC(F)(F)F)cc2)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-[4-(trifluoromethoxy)phenyl]benzamide?
The InChIKey is FXQNLHLWBJWKHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H40ClF3N6O3/c43-38-12-9-32(24-37(38)29-7-10-36(11-8-29)55-42(44,45)46)41(54)49-34-14-19-51(20-15-34)27-28-6-13-39(48-25-28)52-21-16-35(17-22-52)50-40(53)31-4-1-3-30(23-31)33-5-2-18-47-26-33/h1-13,18,23-26,34-35H,14-17,19-22,27H2,(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-[4-(trifluoromethoxy)phenyl]benzamide?
4-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 4-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 118155461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).