N-[(3-methoxyphenyl)methyl]-6-[4-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]phenyl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid

C32H37F3N4O4 — CID 44527232

IUPACN-[(3-methoxyphenyl)methyl]-6-[4-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]phenyl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOc1cccc(CNC(=O)c2cccc(-c3ccc(CN4CCC(N5CCCC5)CC4)cc3)n2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C30H36N4O2.C2HF3O2/c1-36-27-7-4-6-24(20-27)21-31-30(35)29-9-5-8-28(32-29)25-12-10-23(11-13-25)22-33-18-14-26(15-19-33)34-16-2-3-17-34;3-2(4,5)1(6)7/h4-13,20,26H,2-3,14-19,21-22H2,1H3,(H,31,35);(H,6,7)
InChIKeyNMXLVQIRJYKCEZ-UHFFFAOYSA-N
MW598.67 g/mol
LogP5.38
Rot. Bonds8

About N-[(3-methoxyphenyl)methyl]-6-[4-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]phenyl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid

N-[(3-methoxyphenyl)methyl]-6-[4-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]phenyl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 44527232) has the molecular formula C32H37F3N4O4 and a molecular weight of 598.67 g/mol. Its IUPAC name is N-[(3-methoxyphenyl)methyl]-6-[4-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]phenyl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(3-methoxyphenyl)methyl]-6-[4-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]phenyl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID44527232
Molecular FormulaC32H37F3N4O4
Molecular Weight598.67 g/mol
Exact Mass598.28
IUPAC NameN-[(3-methoxyphenyl)methyl]-6-[4-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]phenyl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOc1cccc(CNC(=O)c2cccc(-c3ccc(CN4CCC(N5CCCC5)CC4)cc3)n2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C30H36N4O2.C2HF3O2/c1-36-27-7-4-6-24(20-27)21-31-30(35)29-9-5-8-28(32-29)25-12-10-23(11-13-25)22-33-18-14-26(15-19-33)34-16-2-3-17-34;3-2(4,5)1(6)7/h4-13,20,26H,2-3,14-19,21-22H2,1H3,(H,31,35);(H,6,7)
InChIKeyNMXLVQIRJYKCEZ-UHFFFAOYSA-N
XLogP5.38
TPSA95.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.67
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3-methoxyphenyl)methyl]-6-[4-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]phenyl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(3-methoxyphenyl)methyl]-6-[4-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]phenyl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid (CID 44527232) is N-[(3-methoxyphenyl)methyl]-6-[4-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]phenyl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(3-methoxyphenyl)methyl]-6-[4-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]phenyl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(3-methoxyphenyl)methyl]-6-[4-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]phenyl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid is COc1cccc(CNC(=O)c2cccc(-c3ccc(CN4CCC(N5CCCC5)CC4)cc3)n2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(3-methoxyphenyl)methyl]-6-[4-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]phenyl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is NMXLVQIRJYKCEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N4O2.C2HF3O2/c1-36-27-7-4-6-24(20-27)21-31-30(35)29-9-5-8-28(32-29)25-12-10-23(11-13-25)22-33-18-14-26(15-19-33)34-16-2-3-17-34;3-2(4,5)1(6)7/h4-13,20,26H,2-3,14-19,21-22H2,1H3,(H,31,35);(H,6,7).
What are the key properties of N-[(3-methoxyphenyl)methyl]-6-[4-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]phenyl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid?
N-[(3-methoxyphenyl)methyl]-6-[4-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]phenyl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 598.67 g/mol, XLogP of 5.38, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methoxyphenyl)methyl]-6-[4-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]phenyl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44527232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).