methyl 4-[[(5-pentylpyridine-2-carbonyl)-piperidin-4-ylamino]methyl]benzoate;2,2,2-trifluoroacetic acid

C27H34F3N3O5 — CID 69278657

IUPACmethyl 4-[[(5-pentylpyridine-2-carbonyl)-piperidin-4-ylamino]methyl]benzoate;2,2,2-trifluoroacetic acid
SMILESCCCCCc1ccc(C(=O)N(Cc2ccc(C(=O)OC)cc2)C2CCNCC2)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H33N3O3.C2HF3O2/c1-3-4-5-6-19-9-12-23(27-17-19)24(29)28(22-13-15-26-16-14-22)18-20-7-10-21(11-8-20)25(30)31-2;3-2(4,5)1(6)7/h7-12,17,22,26H,3-6,13-16,18H2,1-2H3;(H,6,7)
InChIKeyVGWAOHJCBAWAMR-UHFFFAOYSA-N
MW537.58 g/mol
LogP4.63
Rot. Bonds9

About methyl 4-[[(5-pentylpyridine-2-carbonyl)-piperidin-4-ylamino]methyl]benzoate;2,2,2-trifluoroacetic acid

methyl 4-[[(5-pentylpyridine-2-carbonyl)-piperidin-4-ylamino]methyl]benzoate;2,2,2-trifluoroacetic acid (PubChem CID 69278657) has the molecular formula C27H34F3N3O5 and a molecular weight of 537.58 g/mol. Its IUPAC name is methyl 4-[[(5-pentylpyridine-2-carbonyl)-piperidin-4-ylamino]methyl]benzoate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namemethyl 4-[[(5-pentylpyridine-2-carbonyl)-piperidin-4-ylamino]methyl]benzoate;2,2,2-trifluoroacetic acid
PubChem CID69278657
Molecular FormulaC27H34F3N3O5
Molecular Weight537.58 g/mol
Exact Mass537.25
IUPAC Namemethyl 4-[[(5-pentylpyridine-2-carbonyl)-piperidin-4-ylamino]methyl]benzoate;2,2,2-trifluoroacetic acid
SMILESCCCCCc1ccc(C(=O)N(Cc2ccc(C(=O)OC)cc2)C2CCNCC2)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H33N3O3.C2HF3O2/c1-3-4-5-6-19-9-12-23(27-17-19)24(29)28(22-13-15-26-16-14-22)18-20-7-10-21(11-8-20)25(30)31-2;3-2(4,5)1(6)7/h7-12,17,22,26H,3-6,13-16,18H2,1-2H3;(H,6,7)
InChIKeyVGWAOHJCBAWAMR-UHFFFAOYSA-N
XLogP4.63
TPSA108.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.58
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl 4-[[(5-pentylpyridine-2-carbonyl)-piperidin-4-ylamino]methyl]benzoate;2,2,2-trifluoroacetic acid with MolForge

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Launch Full Analysis

Related Compounds

N-[(4-cyanophenyl)methyl]-5-pentyl-N-piperidin-4-ylpyridine-2-carboxamide
CID 59688833
N-[[4-[2-(6-methoxycyclohexa-2,4-dien-1-yl)ethylcarbamoyl]phenyl]methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-5-pentylpyridine-2-carboxamide
CID 70326077
methyl 2-[[cyclopropyl-(4-pentylbenzoyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 3992564
N-[[4-(3-methoxyphenyl)phenyl]methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-5-pentylpyridine-2-carboxamide
CID 11642380
N-[(4-cyanophenyl)methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-5-pentylpyridine-2-carboxamide;N-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-5-pentylpyridine-2-carboxamide
CID 172941568
methyl 4-[cyclopropyl-[(4-methoxyphenyl)methyl]carbamoyl]benzoate
CID 9298633
N-propyl-N-pyrrolidin-3-yl-5-(trifluoromethyl)pyridine-2-carboxamide
CID 115737122
methyl 4-[[(5-ethenylpyridine-2-carbonyl)-[1-(3-methylbutyl)piperidin-4-yl]amino]methyl]benzoate
CID 70325804
N-[[4-(3-cyanophenyl)phenyl]methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-5-pentylpyridine-2-carboxamide
CID 11628017
methyl 6-[(4-cyanophenyl)methyl-propylcarbamoyl]pyridine-3-carboxylate
CID 134023429
(2R,3R)-2,3-dimethyl-2,3-bis[[4-[4-(4-pentylcyclohexyl)butyl]benzoyl]oxy]butanedioic acid
CID 67826026
N-[[4-[5-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-5-pentylpyridine-2-carboxamide
CID 59688855

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(5-pentylpyridine-2-carbonyl)-piperidin-4-ylamino]methyl]benzoate;2,2,2-trifluoroacetic acid?
The IUPAC name of methyl 4-[[(5-pentylpyridine-2-carbonyl)-piperidin-4-ylamino]methyl]benzoate;2,2,2-trifluoroacetic acid (CID 69278657) is methyl 4-[[(5-pentylpyridine-2-carbonyl)-piperidin-4-ylamino]methyl]benzoate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for methyl 4-[[(5-pentylpyridine-2-carbonyl)-piperidin-4-ylamino]methyl]benzoate;2,2,2-trifluoroacetic acid?
The canonical SMILES for methyl 4-[[(5-pentylpyridine-2-carbonyl)-piperidin-4-ylamino]methyl]benzoate;2,2,2-trifluoroacetic acid is CCCCCc1ccc(C(=O)N(Cc2ccc(C(=O)OC)cc2)C2CCNCC2)nc1.O=C(O)C(F)(F)F.
What is the InChIKey of methyl 4-[[(5-pentylpyridine-2-carbonyl)-piperidin-4-ylamino]methyl]benzoate;2,2,2-trifluoroacetic acid?
The InChIKey is VGWAOHJCBAWAMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O3.C2HF3O2/c1-3-4-5-6-19-9-12-23(27-17-19)24(29)28(22-13-15-26-16-14-22)18-20-7-10-21(11-8-20)25(30)31-2;3-2(4,5)1(6)7/h7-12,17,22,26H,3-6,13-16,18H2,1-2H3;(H,6,7).
What are the key properties of methyl 4-[[(5-pentylpyridine-2-carbonyl)-piperidin-4-ylamino]methyl]benzoate;2,2,2-trifluoroacetic acid?
methyl 4-[[(5-pentylpyridine-2-carbonyl)-piperidin-4-ylamino]methyl]benzoate;2,2,2-trifluoroacetic acid has a molecular weight of 537.58 g/mol, XLogP of 4.63, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(5-pentylpyridine-2-carbonyl)-piperidin-4-ylamino]methyl]benzoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69278657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).