2-[[4-[1-(4-methoxynaphthalene-1-carbonyl)piperidin-4-yl]-3-(trifluoromethyl)phenyl]methyl]guanidine

C26H27F3N4O2 — CID 90767075

IUPAC2-[[4-[1-(4-methoxynaphthalene-1-carbonyl)piperidin-4-yl]-3-(trifluoromethyl)phenyl]methyl]guanidine
SMILESCOc1ccc(C(=O)N2CCC(c3ccc(CN=C(N)N)cc3C(F)(F)F)CC2)c2ccccc12
InChIInChI=1S/C26H27F3N4O2/c1-35-23-9-8-21(19-4-2-3-5-20(19)23)24(34)33-12-10-17(11-13-33)18-7-6-16(15-32-25(30)31)14-22(18)26(27,28)29/h2-9,14,17H,10-13,15H2,1H3,(H4,30,31,32)
InChIKeyKRRKDCZVTDYTQB-UHFFFAOYSA-N
MW484.52 g/mol
LogP4.66
Rot. Bonds5

About 2-[[4-[1-(4-methoxynaphthalene-1-carbonyl)piperidin-4-yl]-3-(trifluoromethyl)phenyl]methyl]guanidine

2-[[4-[1-(4-methoxynaphthalene-1-carbonyl)piperidin-4-yl]-3-(trifluoromethyl)phenyl]methyl]guanidine (PubChem CID 90767075) has the molecular formula C26H27F3N4O2 and a molecular weight of 484.52 g/mol. Its IUPAC name is 2-[[4-[1-(4-methoxynaphthalene-1-carbonyl)piperidin-4-yl]-3-(trifluoromethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name2-[[4-[1-(4-methoxynaphthalene-1-carbonyl)piperidin-4-yl]-3-(trifluoromethyl)phenyl]methyl]guanidine
PubChem CID90767075
Molecular FormulaC26H27F3N4O2
Molecular Weight484.52 g/mol
Exact Mass484.21
IUPAC Name2-[[4-[1-(4-methoxynaphthalene-1-carbonyl)piperidin-4-yl]-3-(trifluoromethyl)phenyl]methyl]guanidine
SMILESCOc1ccc(C(=O)N2CCC(c3ccc(CN=C(N)N)cc3C(F)(F)F)CC2)c2ccccc12
InChIInChI=1S/C26H27F3N4O2/c1-35-23-9-8-21(19-4-2-3-5-20(19)23)24(34)33-12-10-17(11-13-33)18-7-6-16(15-32-25(30)31)14-22(18)26(27,28)29/h2-9,14,17H,10-13,15H2,1H3,(H4,30,31,32)
InChIKeyKRRKDCZVTDYTQB-UHFFFAOYSA-N
XLogP4.66
TPSA93.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.52
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

[4-(2-methoxyphenyl)piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 2728063
(4-amino-3,3-dimethylpiperidin-1-yl)-(4-methoxynaphthalen-1-yl)methanone
CID 120814465
(4-methoxynaphthalen-1-yl)-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone
CID 35898021
N-(diaminomethylidene)-4-[1-[2-(2-methoxyphenyl)pyridine-4-carbonyl]piperidin-4-yl]-3-(trifluoromethyl)benzamide
CID 58269534
[4-(cyclopropylmethylamino)piperidin-1-yl]-(4-methoxynaphthalen-1-yl)methanone;hydrochloride
CID 119623313
(4-methoxynaphthalen-1-yl)-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]methanone
CID 119064875
(4-aminopiperidin-1-yl)-(2,3,4-trimethoxyphenyl)methanone
CID 43635827
[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]-(2,3,4-trimethoxyphenyl)methanone
CID 35897336
(2,3-dimethoxyphenyl)-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-4-ium-1-yl]methanone
CID 4752439
4-(1-benzoylpiperidin-4-yl)-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid
CID 66560314
[2-(difluoromethoxy)-3-methoxyphenyl]-[4-(1H-indol-3-yl)piperidin-1-yl]methanone
CID 55510978
[4-(2-methoxyphenyl)piperidin-1-yl]-(2-methylphenyl)methanone
CID 2728064

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[1-(4-methoxynaphthalene-1-carbonyl)piperidin-4-yl]-3-(trifluoromethyl)phenyl]methyl]guanidine?
The IUPAC name of 2-[[4-[1-(4-methoxynaphthalene-1-carbonyl)piperidin-4-yl]-3-(trifluoromethyl)phenyl]methyl]guanidine (CID 90767075) is 2-[[4-[1-(4-methoxynaphthalene-1-carbonyl)piperidin-4-yl]-3-(trifluoromethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 2-[[4-[1-(4-methoxynaphthalene-1-carbonyl)piperidin-4-yl]-3-(trifluoromethyl)phenyl]methyl]guanidine?
The canonical SMILES for 2-[[4-[1-(4-methoxynaphthalene-1-carbonyl)piperidin-4-yl]-3-(trifluoromethyl)phenyl]methyl]guanidine is COc1ccc(C(=O)N2CCC(c3ccc(CN=C(N)N)cc3C(F)(F)F)CC2)c2ccccc12.
What is the InChIKey of 2-[[4-[1-(4-methoxynaphthalene-1-carbonyl)piperidin-4-yl]-3-(trifluoromethyl)phenyl]methyl]guanidine?
The InChIKey is KRRKDCZVTDYTQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N4O2/c1-35-23-9-8-21(19-4-2-3-5-20(19)23)24(34)33-12-10-17(11-13-33)18-7-6-16(15-32-25(30)31)14-22(18)26(27,28)29/h2-9,14,17H,10-13,15H2,1H3,(H4,30,31,32).
What are the key properties of 2-[[4-[1-(4-methoxynaphthalene-1-carbonyl)piperidin-4-yl]-3-(trifluoromethyl)phenyl]methyl]guanidine?
2-[[4-[1-(4-methoxynaphthalene-1-carbonyl)piperidin-4-yl]-3-(trifluoromethyl)phenyl]methyl]guanidine has a molecular weight of 484.52 g/mol, XLogP of 4.66, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[1-(4-methoxynaphthalene-1-carbonyl)piperidin-4-yl]-3-(trifluoromethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 90767075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).