2-pyrrol-1-yl-4-(trifluoromethyl)-N-[(3,4,5-trimethoxyphenyl)methyl]-1,3-thiazole-5-carboxamide

C19H18F3N3O4S — CID 20930799

IUPAC2-pyrrol-1-yl-4-(trifluoromethyl)-N-[(3,4,5-trimethoxyphenyl)methyl]-1,3-thiazole-5-carboxamide
SMILESCOc1cc(CNC(=O)c2sc(-n3cccc3)nc2C(F)(F)F)cc(OC)c1OC
InChIInChI=1S/C19H18F3N3O4S/c1-27-12-8-11(9-13(28-2)14(12)29-3)10-23-17(26)15-16(19(20,21)22)24-18(30-15)25-6-4-5-7-25/h4-9H,10H2,1-3H3,(H,23,26)
InChIKeyVFICIWPKVRYZQP-UHFFFAOYSA-N
MW441.43 g/mol
LogP3.91
Rot. Bonds7

About 2-pyrrol-1-yl-4-(trifluoromethyl)-N-[(3,4,5-trimethoxyphenyl)methyl]-1,3-thiazole-5-carboxamide

2-pyrrol-1-yl-4-(trifluoromethyl)-N-[(3,4,5-trimethoxyphenyl)methyl]-1,3-thiazole-5-carboxamide (PubChem CID 20930799) has the molecular formula C19H18F3N3O4S and a molecular weight of 441.43 g/mol. Its IUPAC name is 2-pyrrol-1-yl-4-(trifluoromethyl)-N-[(3,4,5-trimethoxyphenyl)methyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-pyrrol-1-yl-4-(trifluoromethyl)-N-[(3,4,5-trimethoxyphenyl)methyl]-1,3-thiazole-5-carboxamide
PubChem CID20930799
Molecular FormulaC19H18F3N3O4S
Molecular Weight441.43 g/mol
Exact Mass441.10
IUPAC Name2-pyrrol-1-yl-4-(trifluoromethyl)-N-[(3,4,5-trimethoxyphenyl)methyl]-1,3-thiazole-5-carboxamide
SMILESCOc1cc(CNC(=O)c2sc(-n3cccc3)nc2C(F)(F)F)cc(OC)c1OC
InChIInChI=1S/C19H18F3N3O4S/c1-27-12-8-11(9-13(28-2)14(12)29-3)10-23-17(26)15-16(19(20,21)22)24-18(30-15)25-6-4-5-7-25/h4-9H,10H2,1-3H3,(H,23,26)
InChIKeyVFICIWPKVRYZQP-UHFFFAOYSA-N
XLogP3.91
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.43
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-propyl-2-pyrrol-1-yl-N-[(3,4,5-trimethoxyphenyl)methyl]-1,3-thiazole-5-carboxamide
CID 20930812
N-[(3,4-dimethoxyphenyl)methyl]-4-methyl-2-pyrrol-1-yl-1,3-thiazole-5-carboxamide
CID 42581776
2,4-diphenyl-N-[(3,4,5-trimethoxyphenyl)methyl]-1,3-thiazole-5-carboxamide
CID 24503927
4-propan-2-yl-2-pyrrol-1-yl-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxamide
CID 53134356
N-[(2-methoxyphenyl)methyl]-4-propan-2-yl-2-pyrrol-1-yl-1,3-thiazole-5-carboxamide
CID 53134343
4-phenyl-2-pyrrol-1-yl-N-(3,4,5-trimethoxyphenyl)-1,3-thiazole-5-carboxamide
CID 52898221
4-fluoro-3-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 41261795
N-[(3,4,5-trimethoxyphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 26445074
N-benzyl-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
CID 91573654
4-(trifluoromethoxy)-N-[(3,4,5-trimethoxyphenyl)methyl]benzamide
CID 41261622
2-[3,5-bis(trifluoromethyl)phenoxy]-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
CID 34964094
2-amino-2-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]propanamide
CID 61265652

Frequently Asked Questions

What is the IUPAC name of 2-pyrrol-1-yl-4-(trifluoromethyl)-N-[(3,4,5-trimethoxyphenyl)methyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-pyrrol-1-yl-4-(trifluoromethyl)-N-[(3,4,5-trimethoxyphenyl)methyl]-1,3-thiazole-5-carboxamide (CID 20930799) is 2-pyrrol-1-yl-4-(trifluoromethyl)-N-[(3,4,5-trimethoxyphenyl)methyl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-pyrrol-1-yl-4-(trifluoromethyl)-N-[(3,4,5-trimethoxyphenyl)methyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-pyrrol-1-yl-4-(trifluoromethyl)-N-[(3,4,5-trimethoxyphenyl)methyl]-1,3-thiazole-5-carboxamide is COc1cc(CNC(=O)c2sc(-n3cccc3)nc2C(F)(F)F)cc(OC)c1OC.
What is the InChIKey of 2-pyrrol-1-yl-4-(trifluoromethyl)-N-[(3,4,5-trimethoxyphenyl)methyl]-1,3-thiazole-5-carboxamide?
The InChIKey is VFICIWPKVRYZQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N3O4S/c1-27-12-8-11(9-13(28-2)14(12)29-3)10-23-17(26)15-16(19(20,21)22)24-18(30-15)25-6-4-5-7-25/h4-9H,10H2,1-3H3,(H,23,26).
What are the key properties of 2-pyrrol-1-yl-4-(trifluoromethyl)-N-[(3,4,5-trimethoxyphenyl)methyl]-1,3-thiazole-5-carboxamide?
2-pyrrol-1-yl-4-(trifluoromethyl)-N-[(3,4,5-trimethoxyphenyl)methyl]-1,3-thiazole-5-carboxamide has a molecular weight of 441.43 g/mol, XLogP of 3.91, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyrrol-1-yl-4-(trifluoromethyl)-N-[(3,4,5-trimethoxyphenyl)methyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 20930799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).