5-methoxy-3-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]-1-N-propylbenzene-1,3-dicarboxamide

C37H38F3N5O4 — CID 123533038

IUPAC5-methoxy-3-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]-1-N-propylbenzene-1,3-dicarboxamide
SMILESCCCNC(=O)c1cc(OC)cc(C(=O)Nc2ccc(N3CCCCC3)cc2-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1
InChIInChI=1S/C37H38F3N5O4/c1-3-13-42-35(47)26-18-27(20-30(19-26)49-2)36(48)44-32-11-10-29(45-15-5-4-6-16-45)22-31(32)33-21-25(12-14-41-33)34(46)43-23-24-8-7-9-28(17-24)37(38,39)40/h7-12,14,17-22H,3-6,13,15-16,23H2,1-2H3,(H,42,47)(H,43,46)(H,44,48)
InChIKeyMKVSJGRODYYFGV-UHFFFAOYSA-N
MW673.74 g/mol
LogP7.09
Rot. Bonds11

About 5-methoxy-3-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]-1-N-propylbenzene-1,3-dicarboxamide

5-methoxy-3-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]-1-N-propylbenzene-1,3-dicarboxamide (PubChem CID 123533038) has the molecular formula C37H38F3N5O4 and a molecular weight of 673.74 g/mol. Its IUPAC name is 5-methoxy-3-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]-1-N-propylbenzene-1,3-dicarboxamide.

Molecular Properties

Compound Name5-methoxy-3-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]-1-N-propylbenzene-1,3-dicarboxamide
PubChem CID123533038
Molecular FormulaC37H38F3N5O4
Molecular Weight673.74 g/mol
Exact Mass673.29
IUPAC Name5-methoxy-3-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]-1-N-propylbenzene-1,3-dicarboxamide
SMILESCCCNC(=O)c1cc(OC)cc(C(=O)Nc2ccc(N3CCCCC3)cc2-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1
InChIInChI=1S/C37H38F3N5O4/c1-3-13-42-35(47)26-18-27(20-30(19-26)49-2)36(48)44-32-11-10-29(45-15-5-4-6-16-45)22-31(32)33-21-25(12-14-41-33)34(46)43-23-24-8-7-9-28(17-24)37(38,39)40/h7-12,14,17-22H,3-6,13,15-16,23H2,1-2H3,(H,42,47)(H,43,46)(H,44,48)
InChIKeyMKVSJGRODYYFGV-UHFFFAOYSA-N
XLogP7.09
TPSA112.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.74
LogP ≤ 57.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-3-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]-1-N-propylbenzene-1,3-dicarboxamide?
The IUPAC name of 5-methoxy-3-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]-1-N-propylbenzene-1,3-dicarboxamide (CID 123533038) is 5-methoxy-3-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]-1-N-propylbenzene-1,3-dicarboxamide.
What is the SMILES notation for 5-methoxy-3-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]-1-N-propylbenzene-1,3-dicarboxamide?
The canonical SMILES for 5-methoxy-3-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]-1-N-propylbenzene-1,3-dicarboxamide is CCCNC(=O)c1cc(OC)cc(C(=O)Nc2ccc(N3CCCCC3)cc2-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1.
What is the InChIKey of 5-methoxy-3-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]-1-N-propylbenzene-1,3-dicarboxamide?
The InChIKey is MKVSJGRODYYFGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38F3N5O4/c1-3-13-42-35(47)26-18-27(20-30(19-26)49-2)36(48)44-32-11-10-29(45-15-5-4-6-16-45)22-31(32)33-21-25(12-14-41-33)34(46)43-23-24-8-7-9-28(17-24)37(38,39)40/h7-12,14,17-22H,3-6,13,15-16,23H2,1-2H3,(H,42,47)(H,43,46)(H,44,48).
What are the key properties of 5-methoxy-3-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]-1-N-propylbenzene-1,3-dicarboxamide?
5-methoxy-3-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]-1-N-propylbenzene-1,3-dicarboxamide has a molecular weight of 673.74 g/mol, XLogP of 7.09, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-3-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]-1-N-propylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 123533038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).