N-[1-[[6-(4-benzamidopiperidin-1-yl)-3-pyridinyl]methyl]piperidin-4-yl]-4-fluoro-3-[4-(trifluoromethoxy)phenyl]benzamide

C37H37F4N5O3 — CID 73437795

IUPACN-[1-[[6-(4-benzamidopiperidin-1-yl)-3-pyridinyl]methyl]piperidin-4-yl]-4-fluoro-3-[4-(trifluoromethoxy)phenyl]benzamide
SMILESO=C(NC1CCN(Cc2ccc(N3CCC(NC(=O)c4ccccc4)CC3)nc2)CC1)c1ccc(F)c(-c2ccc(OC(F)(F)F)cc2)c1
InChIInChI=1S/C37H37F4N5O3/c38-33-12-9-28(22-32(33)26-7-10-31(11-8-26)49-37(39,40)41)36(48)44-29-14-18-45(19-15-29)24-25-6-13-34(42-23-25)46-20-16-30(17-21-46)43-35(47)27-4-2-1-3-5-27/h1-13,22-23,29-30H,14-21,24H2,(H,43,47)(H,44,48)
InChIKeyTUZQXJITWKDVNH-UHFFFAOYSA-N
MW675.73 g/mol
LogP6.58
Rot. Bonds9

About N-[1-[[6-(4-benzamidopiperidin-1-yl)-3-pyridinyl]methyl]piperidin-4-yl]-4-fluoro-3-[4-(trifluoromethoxy)phenyl]benzamide

N-[1-[[6-(4-benzamidopiperidin-1-yl)-3-pyridinyl]methyl]piperidin-4-yl]-4-fluoro-3-[4-(trifluoromethoxy)phenyl]benzamide (PubChem CID 73437795) has the molecular formula C37H37F4N5O3 and a molecular weight of 675.73 g/mol. Its IUPAC name is N-[1-[[6-(4-benzamidopiperidin-1-yl)-3-pyridinyl]methyl]piperidin-4-yl]-4-fluoro-3-[4-(trifluoromethoxy)phenyl]benzamide.

Molecular Properties

Compound NameN-[1-[[6-(4-benzamidopiperidin-1-yl)-3-pyridinyl]methyl]piperidin-4-yl]-4-fluoro-3-[4-(trifluoromethoxy)phenyl]benzamide
PubChem CID73437795
Molecular FormulaC37H37F4N5O3
Molecular Weight675.73 g/mol
Exact Mass675.28
IUPAC NameN-[1-[[6-(4-benzamidopiperidin-1-yl)-3-pyridinyl]methyl]piperidin-4-yl]-4-fluoro-3-[4-(trifluoromethoxy)phenyl]benzamide
SMILESO=C(NC1CCN(Cc2ccc(N3CCC(NC(=O)c4ccccc4)CC3)nc2)CC1)c1ccc(F)c(-c2ccc(OC(F)(F)F)cc2)c1
InChIInChI=1S/C37H37F4N5O3/c38-33-12-9-28(22-32(33)26-7-10-31(11-8-26)49-37(39,40)41)36(48)44-29-14-18-45(19-15-29)24-25-6-13-34(42-23-25)46-20-16-30(17-21-46)43-35(47)27-4-2-1-3-5-27/h1-13,22-23,29-30H,14-21,24H2,(H,43,47)(H,44,48)
InChIKeyTUZQXJITWKDVNH-UHFFFAOYSA-N
XLogP6.58
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.73
LogP ≤ 56.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-[[6-(4-benzamidopiperidin-1-yl)-3-pyridinyl]methyl]piperidin-4-yl]-4-fluoro-3-[4-(trifluoromethoxy)phenyl]benzamide?
The IUPAC name of N-[1-[[6-(4-benzamidopiperidin-1-yl)-3-pyridinyl]methyl]piperidin-4-yl]-4-fluoro-3-[4-(trifluoromethoxy)phenyl]benzamide (CID 73437795) is N-[1-[[6-(4-benzamidopiperidin-1-yl)-3-pyridinyl]methyl]piperidin-4-yl]-4-fluoro-3-[4-(trifluoromethoxy)phenyl]benzamide.
What is the SMILES notation for N-[1-[[6-(4-benzamidopiperidin-1-yl)-3-pyridinyl]methyl]piperidin-4-yl]-4-fluoro-3-[4-(trifluoromethoxy)phenyl]benzamide?
The canonical SMILES for N-[1-[[6-(4-benzamidopiperidin-1-yl)-3-pyridinyl]methyl]piperidin-4-yl]-4-fluoro-3-[4-(trifluoromethoxy)phenyl]benzamide is O=C(NC1CCN(Cc2ccc(N3CCC(NC(=O)c4ccccc4)CC3)nc2)CC1)c1ccc(F)c(-c2ccc(OC(F)(F)F)cc2)c1.
What is the InChIKey of N-[1-[[6-(4-benzamidopiperidin-1-yl)-3-pyridinyl]methyl]piperidin-4-yl]-4-fluoro-3-[4-(trifluoromethoxy)phenyl]benzamide?
The InChIKey is TUZQXJITWKDVNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37F4N5O3/c38-33-12-9-28(22-32(33)26-7-10-31(11-8-26)49-37(39,40)41)36(48)44-29-14-18-45(19-15-29)24-25-6-13-34(42-23-25)46-20-16-30(17-21-46)43-35(47)27-4-2-1-3-5-27/h1-13,22-23,29-30H,14-21,24H2,(H,43,47)(H,44,48).
What are the key properties of N-[1-[[6-(4-benzamidopiperidin-1-yl)-3-pyridinyl]methyl]piperidin-4-yl]-4-fluoro-3-[4-(trifluoromethoxy)phenyl]benzamide?
N-[1-[[6-(4-benzamidopiperidin-1-yl)-3-pyridinyl]methyl]piperidin-4-yl]-4-fluoro-3-[4-(trifluoromethoxy)phenyl]benzamide has a molecular weight of 675.73 g/mol, XLogP of 6.58, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[6-(4-benzamidopiperidin-1-yl)-3-pyridinyl]methyl]piperidin-4-yl]-4-fluoro-3-[4-(trifluoromethoxy)phenyl]benzamide is sourced from PubChem (CID 73437795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).