methyl 3-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]amino]thiophene-2-carboxylate

C18H18F3N3O3S — CID 43040117

IUPACmethyl 3-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C18H18F3N3O3S/c1-27-17(26)15-13(6-9-28-15)23-16(25)11-4-7-24(8-5-11)14-3-2-12(10-22-14)18(19,20)21/h2-3,6,9-11H,4-5,7-8H2,1H3,(H,23,25)
InChIKeyCDMXITHGEGVRSF-UHFFFAOYSA-N
MW413.42 g/mol
LogP3.80
Rot. Bonds4

About methyl 3-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]amino]thiophene-2-carboxylate

methyl 3-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]amino]thiophene-2-carboxylate (PubChem CID 43040117) has the molecular formula C18H18F3N3O3S and a molecular weight of 413.42 g/mol. Its IUPAC name is methyl 3-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]amino]thiophene-2-carboxylate
PubChem CID43040117
Molecular FormulaC18H18F3N3O3S
Molecular Weight413.42 g/mol
Exact Mass413.10
IUPAC Namemethyl 3-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C18H18F3N3O3S/c1-27-17(26)15-13(6-9-28-15)23-16(25)11-4-7-24(8-5-11)14-3-2-12(10-22-14)18(19,20)21/h2-3,6,9-11H,4-5,7-8H2,1H3,(H,23,25)
InChIKeyCDMXITHGEGVRSF-UHFFFAOYSA-N
XLogP3.80
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.42
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Methyl 3-(isonicotinamido)thiophene-2-carboxylate
CID 897624
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CID 3690438
Methyl 3-[(3-pyridinylcarbonyl)amino]-2-thiophenecarboxylate
CID 2169547
Methyl 3-(2-(pyridin-4-yl)acetamido)thiophene-2-carboxylate
CID 43623574
methyl 3-({[4-(1-ethyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydropyridin-1(2H)-yl]carbonyl}amino)thiophene-2-carboxylate
CID 53161169
methyl 3-[(S)-1-(6-cyclopropyl-4-pyrimidinyl)-3-piperidylcarbonylamino]-2-thenoate
CID 99873113
Methyl 3-[[2-[4-[5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]acetyl]amino]thiophene-2-carboxylate
CID 36129120
Methyl 5-[6-[(4-fluorobenzoyl)amino]-3-pyridinyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-2-carboxylate
CID 57945237
Methyl 5-[6-[(4-fluorobenzoyl)amino]-5-methyl-3-pyridinyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-2-carboxylate
CID 57945274
methyl 6-[3-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]pyridine-3-carboxylate
CID 58643834
methyl 6-[3-[(5Z)-5-[[4-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]pyridine-3-carboxylate
CID 58644639
Methyl 3-[[2-[4-[3-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]acetyl]amino]thiophene-2-carboxylate
CID 67562461

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]amino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]amino]thiophene-2-carboxylate (CID 43040117) is methyl 3-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]amino]thiophene-2-carboxylate is COC(=O)c1sccc1NC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1.
What is the InChIKey of methyl 3-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]amino]thiophene-2-carboxylate?
The InChIKey is CDMXITHGEGVRSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3O3S/c1-27-17(26)15-13(6-9-28-15)23-16(25)11-4-7-24(8-5-11)14-3-2-12(10-22-14)18(19,20)21/h2-3,6,9-11H,4-5,7-8H2,1H3,(H,23,25).
What are the key properties of methyl 3-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]amino]thiophene-2-carboxylate?
methyl 3-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]amino]thiophene-2-carboxylate has a molecular weight of 413.42 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 43040117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).