1-[3-[[[N'-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide

C22H27F3N6O — CID 111420655

IUPAC1-[3-[[[N'-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide
SMILESC/N=C(\NCc1ccc(C(F)(F)F)cc1)NCc1cccnc1N1CCC(C(N)=O)CC1
InChIInChI=1S/C22H27F3N6O/c1-27-21(29-13-15-4-6-18(7-5-15)22(23,24)25)30-14-17-3-2-10-28-20(17)31-11-8-16(9-12-31)19(26)32/h2-7,10,16H,8-9,11-14H2,1H3,(H2,26,32)(H2,27,29,30)
InChIKeyXCSWNMOPBSLIDM-UHFFFAOYSA-N
MW448.49 g/mol
LogP2.67
Rot. Bonds6

About 1-[3-[[[N'-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide

1-[3-[[[N'-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide (PubChem CID 111420655) has the molecular formula C22H27F3N6O and a molecular weight of 448.49 g/mol. Its IUPAC name is 1-[3-[[[N'-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[3-[[[N'-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide
PubChem CID111420655
Molecular FormulaC22H27F3N6O
Molecular Weight448.49 g/mol
Exact Mass448.22
IUPAC Name1-[3-[[[N'-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide
SMILESC/N=C(\NCc1ccc(C(F)(F)F)cc1)NCc1cccnc1N1CCC(C(N)=O)CC1
InChIInChI=1S/C22H27F3N6O/c1-27-21(29-13-15-4-6-18(7-5-15)22(23,24)25)30-14-17-3-2-10-28-20(17)31-11-8-16(9-12-31)19(26)32/h2-7,10,16H,8-9,11-14H2,1H3,(H2,26,32)(H2,27,29,30)
InChIKeyXCSWNMOPBSLIDM-UHFFFAOYSA-N
XLogP2.67
TPSA95.64 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.49
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

1-[3-[[[N'-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide;hydroiodide
CID 111420654
1-[3-[[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide
CID 111244267
1-[3-[[[N-[(2-ethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide
CID 111635995
1-[3-[[[N'-methyl-N-(2-methyl-2-phenylpropyl)carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide;hydroiodide
CID 111947908
1-[3-[[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]methyl]-2-pyridinyl]piperidine-4-carboxamide
CID 110992163
1-[3-[[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide
CID 111626458
1-[3-[[[N'-methyl-N-(3-phenoxypropyl)carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide
CID 111418159
1-[3-[[[N-(2-cycloheptyloxyethyl)-N'-methylcarbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide
CID 111575157
1-[3-[[[N'-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide;hydroiodide
CID 111602672
1-[4-[[N'-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]butyl]piperidine-4-carboxamide
CID 111420555
1-[3-[[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide;hydroiodide
CID 111183123
1-[3-[[[N'-methyl-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide
CID 111584476

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[[N'-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide?
The IUPAC name of 1-[3-[[[N'-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide (CID 111420655) is 1-[3-[[[N'-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[3-[[[N'-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[3-[[[N'-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide is C/N=C(\NCc1ccc(C(F)(F)F)cc1)NCc1cccnc1N1CCC(C(N)=O)CC1.
What is the InChIKey of 1-[3-[[[N'-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide?
The InChIKey is XCSWNMOPBSLIDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3N6O/c1-27-21(29-13-15-4-6-18(7-5-15)22(23,24)25)30-14-17-3-2-10-28-20(17)31-11-8-16(9-12-31)19(26)32/h2-7,10,16H,8-9,11-14H2,1H3,(H2,26,32)(H2,27,29,30).
What are the key properties of 1-[3-[[[N'-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide?
1-[3-[[[N'-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide has a molecular weight of 448.49 g/mol, XLogP of 2.67, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[[N'-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide is sourced from PubChem (CID 111420655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).