N-(5-chloro-1,3-thiazol-2-yl)-1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-4-(1-hydroxy-2-methylpropyl)pyrrole-2-carboxamide

C20H18ClF4N3O2S — CID 89103427

IUPACN-(5-chloro-1,3-thiazol-2-yl)-1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-4-(1-hydroxy-2-methylpropyl)pyrrole-2-carboxamide
SMILESCC(C)C(O)c1cc(C(=O)Nc2ncc(Cl)s2)n(Cc2ccc(F)c(C(F)(F)F)c2)c1
InChIInChI=1S/C20H18ClF4N3O2S/c1-10(2)17(29)12-6-15(18(30)27-19-26-7-16(21)31-19)28(9-12)8-11-3-4-14(22)13(5-11)20(23,24)25/h3-7,9-10,17,29H,8H2,1-2H3,(H,26,27,30)
InChIKeyKRABFQXVEVTJJK-UHFFFAOYSA-N
MW475.90 g/mol
LogP5.75
Rot. Bonds6

About N-(5-chloro-1,3-thiazol-2-yl)-1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-4-(1-hydroxy-2-methylpropyl)pyrrole-2-carboxamide

N-(5-chloro-1,3-thiazol-2-yl)-1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-4-(1-hydroxy-2-methylpropyl)pyrrole-2-carboxamide (PubChem CID 89103427) has the molecular formula C20H18ClF4N3O2S and a molecular weight of 475.90 g/mol. Its IUPAC name is N-(5-chloro-1,3-thiazol-2-yl)-1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-4-(1-hydroxy-2-methylpropyl)pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(5-chloro-1,3-thiazol-2-yl)-1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-4-(1-hydroxy-2-methylpropyl)pyrrole-2-carboxamide
PubChem CID89103427
Molecular FormulaC20H18ClF4N3O2S
Molecular Weight475.90 g/mol
Exact Mass475.07
IUPAC NameN-(5-chloro-1,3-thiazol-2-yl)-1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-4-(1-hydroxy-2-methylpropyl)pyrrole-2-carboxamide
SMILESCC(C)C(O)c1cc(C(=O)Nc2ncc(Cl)s2)n(Cc2ccc(F)c(C(F)(F)F)c2)c1
InChIInChI=1S/C20H18ClF4N3O2S/c1-10(2)17(29)12-6-15(18(30)27-19-26-7-16(21)31-19)28(9-12)8-11-3-4-14(22)13(5-11)20(23,24)25/h3-7,9-10,17,29H,8H2,1-2H3,(H,26,27,30)
InChIKeyKRABFQXVEVTJJK-UHFFFAOYSA-N
XLogP5.75
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.90
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(5-chloro-1,3-thiazol-2-yl)-1-[(3,4-difluorophenyl)methyl]-4-propylpyrrole-2-carboxamide
CID 90807780
1-[(3-chloro-5-fluorophenyl)methyl]-N-(5-chloro-1,3-thiazol-2-yl)-4-propan-2-ylpyrrole-2-carboxamide
CID 141220824
2-[5-chloro-2-[[1-[(4-chlorophenyl)methyl]-4-(1-hydroxy-2-methylpropyl)pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 87418819
N-(5-chloro-1,3-thiazol-2-yl)-1-[2-(3,4-difluorophenoxy)ethyl]-4-(2-methylpropyl)pyrrole-2-carboxamide
CID 91505589
6-[[1-[(3,4-difluorophenyl)methyl]-4-(2-methylpropyl)pyrrole-2-carbonyl]amino]pyridine-3-carboxylic acid
CID 25126536
N-(5-chloro-1,3-thiazol-2-yl)-3-fluoro-4-(3-methylbutanoylamino)benzamide
CID 154797463
N-[5-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-4-[(4-methylpiperidin-1-yl)methyl]benzamide
CID 3937376
6-[[1-[(2,4-difluorophenyl)methyl]-4-propan-2-ylpyrrole-2-carbonyl]amino]pyridine-3-carboxylic acid
CID 141220818
N-[5-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]benzamide
CID 2231211
N-[5-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-2-propan-2-yloxybenzamide
CID 4540201
(1R)-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]-1-(1-methylpyrazol-4-yl)ethanol
CID 97244163
N-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-2,3-dihydroxypropyl]acetamide
CID 170830578

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-1,3-thiazol-2-yl)-1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-4-(1-hydroxy-2-methylpropyl)pyrrole-2-carboxamide?
The IUPAC name of N-(5-chloro-1,3-thiazol-2-yl)-1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-4-(1-hydroxy-2-methylpropyl)pyrrole-2-carboxamide (CID 89103427) is N-(5-chloro-1,3-thiazol-2-yl)-1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-4-(1-hydroxy-2-methylpropyl)pyrrole-2-carboxamide.
What is the SMILES notation for N-(5-chloro-1,3-thiazol-2-yl)-1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-4-(1-hydroxy-2-methylpropyl)pyrrole-2-carboxamide?
The canonical SMILES for N-(5-chloro-1,3-thiazol-2-yl)-1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-4-(1-hydroxy-2-methylpropyl)pyrrole-2-carboxamide is CC(C)C(O)c1cc(C(=O)Nc2ncc(Cl)s2)n(Cc2ccc(F)c(C(F)(F)F)c2)c1.
What is the InChIKey of N-(5-chloro-1,3-thiazol-2-yl)-1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-4-(1-hydroxy-2-methylpropyl)pyrrole-2-carboxamide?
The InChIKey is KRABFQXVEVTJJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF4N3O2S/c1-10(2)17(29)12-6-15(18(30)27-19-26-7-16(21)31-19)28(9-12)8-11-3-4-14(22)13(5-11)20(23,24)25/h3-7,9-10,17,29H,8H2,1-2H3,(H,26,27,30).
What are the key properties of N-(5-chloro-1,3-thiazol-2-yl)-1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-4-(1-hydroxy-2-methylpropyl)pyrrole-2-carboxamide?
N-(5-chloro-1,3-thiazol-2-yl)-1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-4-(1-hydroxy-2-methylpropyl)pyrrole-2-carboxamide has a molecular weight of 475.90 g/mol, XLogP of 5.75, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-1,3-thiazol-2-yl)-1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-4-(1-hydroxy-2-methylpropyl)pyrrole-2-carboxamide is sourced from PubChem (CID 89103427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).