6-methyl-N-[[1-[[4-[N'-(2,2,2-trifluoroacetyl)carbamimidoyl]phenyl]carbamoyl]piperidin-2-yl]methyl]pyridine-2-carboxamide

C23H25F3N6O3 — CID 139469500

IUPAC6-methyl-N-[[1-[[4-[N'-(2,2,2-trifluoroacetyl)carbamimidoyl]phenyl]carbamoyl]piperidin-2-yl]methyl]pyridine-2-carboxamide
SMILESCc1cccc(C(=O)NCC2CCCCN2C(=O)Nc2ccc(/C(N)=N/C(=O)C(F)(F)F)cc2)n1
InChIInChI=1S/C23H25F3N6O3/c1-14-5-4-7-18(29-14)20(33)28-13-17-6-2-3-12-32(17)22(35)30-16-10-8-15(9-11-16)19(27)31-21(34)23(24,25)26/h4-5,7-11,17H,2-3,6,12-13H2,1H3,(H,28,33)(H,30,35)(H2,27,31,34)
InChIKeyGIMODMVRGMAPEQ-UHFFFAOYSA-N
MW490.49 g/mol
LogP3.00
Rot. Bonds5

About 6-methyl-N-[[1-[[4-[N'-(2,2,2-trifluoroacetyl)carbamimidoyl]phenyl]carbamoyl]piperidin-2-yl]methyl]pyridine-2-carboxamide

6-methyl-N-[[1-[[4-[N'-(2,2,2-trifluoroacetyl)carbamimidoyl]phenyl]carbamoyl]piperidin-2-yl]methyl]pyridine-2-carboxamide (PubChem CID 139469500) has the molecular formula C23H25F3N6O3 and a molecular weight of 490.49 g/mol. Its IUPAC name is 6-methyl-N-[[1-[[4-[N'-(2,2,2-trifluoroacetyl)carbamimidoyl]phenyl]carbamoyl]piperidin-2-yl]methyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name6-methyl-N-[[1-[[4-[N'-(2,2,2-trifluoroacetyl)carbamimidoyl]phenyl]carbamoyl]piperidin-2-yl]methyl]pyridine-2-carboxamide
PubChem CID139469500
Molecular FormulaC23H25F3N6O3
Molecular Weight490.49 g/mol
Exact Mass490.19
IUPAC Name6-methyl-N-[[1-[[4-[N'-(2,2,2-trifluoroacetyl)carbamimidoyl]phenyl]carbamoyl]piperidin-2-yl]methyl]pyridine-2-carboxamide
SMILESCc1cccc(C(=O)NCC2CCCCN2C(=O)Nc2ccc(/C(N)=N/C(=O)C(F)(F)F)cc2)n1
InChIInChI=1S/C23H25F3N6O3/c1-14-5-4-7-18(29-14)20(33)28-13-17-6-2-3-12-32(17)22(35)30-16-10-8-15(9-11-16)19(27)31-21(34)23(24,25)26/h4-5,7-11,17H,2-3,6,12-13H2,1H3,(H,28,33)(H,30,35)(H2,27,31,34)
InChIKeyGIMODMVRGMAPEQ-UHFFFAOYSA-N
XLogP3.00
TPSA129.78 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.49
LogP ≤ 53.00
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

4-N-[[1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]carbamoyl]piperidin-2-yl]methyl]benzene-1,4-dicarboxamide
CID 135184016
N-[[(3R)-4-(oxane-4-carbonyl)morpholin-3-yl]methyl]-4-[N'-(2,2,2-trifluoroacetyl)carbamimidoyl]benzamide
CID 130180043
tert-butyl N-[[1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]carbamoyl]piperidin-2-yl]methyl]carbamate
CID 140910606
N-[[1-(6-methylpyridine-2-carbonyl)piperidin-2-yl]methyl]methanesulfonamide
CID 43073456
2-[(phenylcarbamoylamino)methyl]-N-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]piperidine-1-carboxamide
CID 135183952
N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-6-methylpyridine-2-carboxamide
CID 76939160
2-(aminomethyl)-N-(4-fluorophenyl)azepane-1-carboxamide
CID 116640093
6-methyl-N-(4-pyrrolidin-1-ylphenyl)pyridine-2-carboxamide
CID 38697211
(2S)-2-(hydroxymethyl)-N-[4-(trifluoromethyl)phenyl]azepane-1-carboxamide
CID 97444411
N-[4-(aminomethyl)phenyl]-2-ethylazepane-1-carboxamide
CID 104690862
(2R)-2-ethyl-N-phenylpiperidine-1-carboxamide
CID 728630
4-[[2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]benzoic acid
CID 61409989

Frequently Asked Questions

What is the IUPAC name of 6-methyl-N-[[1-[[4-[N'-(2,2,2-trifluoroacetyl)carbamimidoyl]phenyl]carbamoyl]piperidin-2-yl]methyl]pyridine-2-carboxamide?
The IUPAC name of 6-methyl-N-[[1-[[4-[N'-(2,2,2-trifluoroacetyl)carbamimidoyl]phenyl]carbamoyl]piperidin-2-yl]methyl]pyridine-2-carboxamide (CID 139469500) is 6-methyl-N-[[1-[[4-[N'-(2,2,2-trifluoroacetyl)carbamimidoyl]phenyl]carbamoyl]piperidin-2-yl]methyl]pyridine-2-carboxamide.
What is the SMILES notation for 6-methyl-N-[[1-[[4-[N'-(2,2,2-trifluoroacetyl)carbamimidoyl]phenyl]carbamoyl]piperidin-2-yl]methyl]pyridine-2-carboxamide?
The canonical SMILES for 6-methyl-N-[[1-[[4-[N'-(2,2,2-trifluoroacetyl)carbamimidoyl]phenyl]carbamoyl]piperidin-2-yl]methyl]pyridine-2-carboxamide is Cc1cccc(C(=O)NCC2CCCCN2C(=O)Nc2ccc(/C(N)=N/C(=O)C(F)(F)F)cc2)n1.
What is the InChIKey of 6-methyl-N-[[1-[[4-[N'-(2,2,2-trifluoroacetyl)carbamimidoyl]phenyl]carbamoyl]piperidin-2-yl]methyl]pyridine-2-carboxamide?
The InChIKey is GIMODMVRGMAPEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N6O3/c1-14-5-4-7-18(29-14)20(33)28-13-17-6-2-3-12-32(17)22(35)30-16-10-8-15(9-11-16)19(27)31-21(34)23(24,25)26/h4-5,7-11,17H,2-3,6,12-13H2,1H3,(H,28,33)(H,30,35)(H2,27,31,34).
What are the key properties of 6-methyl-N-[[1-[[4-[N'-(2,2,2-trifluoroacetyl)carbamimidoyl]phenyl]carbamoyl]piperidin-2-yl]methyl]pyridine-2-carboxamide?
6-methyl-N-[[1-[[4-[N'-(2,2,2-trifluoroacetyl)carbamimidoyl]phenyl]carbamoyl]piperidin-2-yl]methyl]pyridine-2-carboxamide has a molecular weight of 490.49 g/mol, XLogP of 3.00, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-N-[[1-[[4-[N'-(2,2,2-trifluoroacetyl)carbamimidoyl]phenyl]carbamoyl]piperidin-2-yl]methyl]pyridine-2-carboxamide is sourced from PubChem (CID 139469500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).