N-[1-[[6-(4-benzamidopiperidin-1-yl)-3-pyridinyl]methyl]piperidin-4-yl]-2-fluoro-3-[4-(trifluoromethoxy)phenyl]benzamide

C37H37F4N5O3 — CID 73437735

IUPACN-[1-[[6-(4-benzamidopiperidin-1-yl)-3-pyridinyl]methyl]piperidin-4-yl]-2-fluoro-3-[4-(trifluoromethoxy)phenyl]benzamide
SMILESO=C(NC1CCN(c2ccc(CN3CCC(NC(=O)c4cccc(-c5ccc(OC(F)(F)F)cc5)c4F)CC3)cn2)CC1)c1ccccc1
InChIInChI=1S/C37H37F4N5O3/c38-34-31(26-10-12-30(13-11-26)49-37(39,40)41)7-4-8-32(34)36(48)44-28-15-19-45(20-16-28)24-25-9-14-33(42-23-25)46-21-17-29(18-22-46)43-35(47)27-5-2-1-3-6-27/h1-14,23,28-29H,15-22,24H2,(H,43,47)(H,44,48)
InChIKeyWBLJOEPFXSMCGF-UHFFFAOYSA-N
MW675.73 g/mol
LogP6.58
Rot. Bonds9

About N-[1-[[6-(4-benzamidopiperidin-1-yl)-3-pyridinyl]methyl]piperidin-4-yl]-2-fluoro-3-[4-(trifluoromethoxy)phenyl]benzamide

N-[1-[[6-(4-benzamidopiperidin-1-yl)-3-pyridinyl]methyl]piperidin-4-yl]-2-fluoro-3-[4-(trifluoromethoxy)phenyl]benzamide (PubChem CID 73437735) 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]-2-fluoro-3-[4-(trifluoromethoxy)phenyl]benzamide.

Molecular Properties

Compound NameN-[1-[[6-(4-benzamidopiperidin-1-yl)-3-pyridinyl]methyl]piperidin-4-yl]-2-fluoro-3-[4-(trifluoromethoxy)phenyl]benzamide
PubChem CID73437735
Molecular FormulaC37H37F4N5O3
Molecular Weight675.73 g/mol
Exact Mass675.28
IUPAC NameN-[1-[[6-(4-benzamidopiperidin-1-yl)-3-pyridinyl]methyl]piperidin-4-yl]-2-fluoro-3-[4-(trifluoromethoxy)phenyl]benzamide
SMILESO=C(NC1CCN(c2ccc(CN3CCC(NC(=O)c4cccc(-c5ccc(OC(F)(F)F)cc5)c4F)CC3)cn2)CC1)c1ccccc1
InChIInChI=1S/C37H37F4N5O3/c38-34-31(26-10-12-30(13-11-26)49-37(39,40)41)7-4-8-32(34)36(48)44-28-15-19-45(20-16-28)24-25-9-14-33(42-23-25)46-21-17-29(18-22-46)43-35(47)27-5-2-1-3-6-27/h1-14,23,28-29H,15-22,24H2,(H,43,47)(H,44,48)
InChIKeyWBLJOEPFXSMCGF-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]-2-fluoro-3-[4-(trifluoromethoxy)phenyl]benzamide?
The IUPAC name of N-[1-[[6-(4-benzamidopiperidin-1-yl)-3-pyridinyl]methyl]piperidin-4-yl]-2-fluoro-3-[4-(trifluoromethoxy)phenyl]benzamide (CID 73437735) is N-[1-[[6-(4-benzamidopiperidin-1-yl)-3-pyridinyl]methyl]piperidin-4-yl]-2-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]-2-fluoro-3-[4-(trifluoromethoxy)phenyl]benzamide?
The canonical SMILES for N-[1-[[6-(4-benzamidopiperidin-1-yl)-3-pyridinyl]methyl]piperidin-4-yl]-2-fluoro-3-[4-(trifluoromethoxy)phenyl]benzamide is O=C(NC1CCN(c2ccc(CN3CCC(NC(=O)c4cccc(-c5ccc(OC(F)(F)F)cc5)c4F)CC3)cn2)CC1)c1ccccc1.
What is the InChIKey of N-[1-[[6-(4-benzamidopiperidin-1-yl)-3-pyridinyl]methyl]piperidin-4-yl]-2-fluoro-3-[4-(trifluoromethoxy)phenyl]benzamide?
The InChIKey is WBLJOEPFXSMCGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37F4N5O3/c38-34-31(26-10-12-30(13-11-26)49-37(39,40)41)7-4-8-32(34)36(48)44-28-15-19-45(20-16-28)24-25-9-14-33(42-23-25)46-21-17-29(18-22-46)43-35(47)27-5-2-1-3-6-27/h1-14,23,28-29H,15-22,24H2,(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]-2-fluoro-3-[4-(trifluoromethoxy)phenyl]benzamide?
N-[1-[[6-(4-benzamidopiperidin-1-yl)-3-pyridinyl]methyl]piperidin-4-yl]-2-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]-2-fluoro-3-[4-(trifluoromethoxy)phenyl]benzamide is sourced from PubChem (CID 73437735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).