N-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-amine;4,5,6,7-tetrahydrothieno[2,3-c]pyridine-2-carbaldehyde

C20H21F3N4OS — CID 145217364

IUPACN-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-amine;4,5,6,7-tetrahydrothieno[2,3-c]pyridine-2-carbaldehyde
SMILESCNc1cn(Cc2cccc(C(F)(F)F)c2)cn1.O=Cc1cc2c(s1)CNCC2
InChIInChI=1S/C12H12F3N3.C8H9NOS/c1-16-11-7-18(8-17-11)6-9-3-2-4-10(5-9)12(13,14)15;10-5-7-3-6-1-2-9-4-8(6)11-7/h2-5,7-8,16H,6H2,1H3;3,5,9H,1-2,4H2
InChIKeySPAYSOJBGQTEMO-UHFFFAOYSA-N
MW422.48 g/mol
LogP4.20
Rot. Bonds4

About N-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-amine;4,5,6,7-tetrahydrothieno[2,3-c]pyridine-2-carbaldehyde

N-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-amine;4,5,6,7-tetrahydrothieno[2,3-c]pyridine-2-carbaldehyde (PubChem CID 145217364) has the molecular formula C20H21F3N4OS and a molecular weight of 422.48 g/mol. Its IUPAC name is N-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-amine;4,5,6,7-tetrahydrothieno[2,3-c]pyridine-2-carbaldehyde.

Molecular Properties

Compound NameN-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-amine;4,5,6,7-tetrahydrothieno[2,3-c]pyridine-2-carbaldehyde
PubChem CID145217364
Molecular FormulaC20H21F3N4OS
Molecular Weight422.48 g/mol
Exact Mass422.14
IUPAC NameN-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-amine;4,5,6,7-tetrahydrothieno[2,3-c]pyridine-2-carbaldehyde
SMILESCNc1cn(Cc2cccc(C(F)(F)F)c2)cn1.O=Cc1cc2c(s1)CNCC2
InChIInChI=1S/C12H12F3N3.C8H9NOS/c1-16-11-7-18(8-17-11)6-9-3-2-4-10(5-9)12(13,14)15;10-5-7-3-6-1-2-9-4-8(6)11-7/h2-5,7-8,16H,6H2,1H3;3,5,9H,1-2,4H2
InChIKeySPAYSOJBGQTEMO-UHFFFAOYSA-N
XLogP4.20
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]-5,6,7,8-tetrahydro-1,7-naphthyridine-3-carboxamide
CID 134518216
4,4-dimethyl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]-2,3-dihydro-1H-isoquinoline-6-carboxamide
CID 135211826
2-methyl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]-3,4-dihydro-1H-isoquinoline-6-carboxamide
CID 134518215
1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-amine
CID 129205660
4-iodo-1-[[3-(trifluoromethyl)phenyl]methyl]imidazole
CID 90149446
2-(hydroxymethyl)-N-[1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]-1,3-thiazole-5-carboxamide
CID 129205666
4-ethyl-5-(methylaminomethyl)-N-[1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]pyridine-2-carboxamide
CID 134525338
6-chloro-5-methoxy-N-[1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]pyridine-3-carboxamide
CID 129233123
1-[[3-(trifluoromethyl)phenyl]methyl]imidazole-4-carboxylic acid
CID 86277033
5-bromo-6-ethenyl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]pyridine-3-carboxamide
CID 129233338
5-bromo-6-(1,2-dihydroxyethyl)-N-[1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]pyridine-3-carboxamide
CID 129233156
N-[1-[(3-hydroxyphenyl)methyl]imidazol-4-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide
CID 135209383

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-amine;4,5,6,7-tetrahydrothieno[2,3-c]pyridine-2-carbaldehyde?
The IUPAC name of N-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-amine;4,5,6,7-tetrahydrothieno[2,3-c]pyridine-2-carbaldehyde (CID 145217364) is N-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-amine;4,5,6,7-tetrahydrothieno[2,3-c]pyridine-2-carbaldehyde.
What is the SMILES notation for N-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-amine;4,5,6,7-tetrahydrothieno[2,3-c]pyridine-2-carbaldehyde?
The canonical SMILES for N-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-amine;4,5,6,7-tetrahydrothieno[2,3-c]pyridine-2-carbaldehyde is CNc1cn(Cc2cccc(C(F)(F)F)c2)cn1.O=Cc1cc2c(s1)CNCC2.
What is the InChIKey of N-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-amine;4,5,6,7-tetrahydrothieno[2,3-c]pyridine-2-carbaldehyde?
The InChIKey is SPAYSOJBGQTEMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3.C8H9NOS/c1-16-11-7-18(8-17-11)6-9-3-2-4-10(5-9)12(13,14)15;10-5-7-3-6-1-2-9-4-8(6)11-7/h2-5,7-8,16H,6H2,1H3;3,5,9H,1-2,4H2.
What are the key properties of N-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-amine;4,5,6,7-tetrahydrothieno[2,3-c]pyridine-2-carbaldehyde?
N-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-amine;4,5,6,7-tetrahydrothieno[2,3-c]pyridine-2-carbaldehyde has a molecular weight of 422.48 g/mol, XLogP of 4.20, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-amine;4,5,6,7-tetrahydrothieno[2,3-c]pyridine-2-carbaldehyde is sourced from PubChem (CID 145217364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).