N-[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide

C18H19ClF3N3OS — CID 129016411

IUPACN-[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc(-c2ccc(Cl)c(C(F)(F)F)c2)c(CN2CCC[C@H]2C)s1
InChIInChI=1S/C18H19ClF3N3OS/c1-10-4-3-7-25(10)9-15-16(24-17(27-15)23-11(2)26)12-5-6-14(19)13(8-12)18(20,21)22/h5-6,8,10H,3-4,7,9H2,1-2H3,(H,23,24,26)/t10-/m1/s1
InChIKeyDSOKTTHOZFOQMI-SNVBAGLBSA-N
MW417.88 g/mol
LogP5.43
Rot. Bonds4

About N-[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide

N-[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide (PubChem CID 129016411) has the molecular formula C18H19ClF3N3OS and a molecular weight of 417.88 g/mol. Its IUPAC name is N-[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
PubChem CID129016411
Molecular FormulaC18H19ClF3N3OS
Molecular Weight417.88 g/mol
Exact Mass417.09
IUPAC NameN-[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc(-c2ccc(Cl)c(C(F)(F)F)c2)c(CN2CCC[C@H]2C)s1
InChIInChI=1S/C18H19ClF3N3OS/c1-10-4-3-7-25(10)9-15-16(24-17(27-15)23-11(2)26)12-5-6-14(19)13(8-12)18(20,21)22/h5-6,8,10H,3-4,7,9H2,1-2H3,(H,23,24,26)/t10-/m1/s1
InChIKeyDSOKTTHOZFOQMI-SNVBAGLBSA-N
XLogP5.43
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.88
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-(3-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 2446278
N-[4-(4-chloro-3-methylphenyl)-1,3-thiazol-2-yl]acetamide
CID 152875297
N-[4,5-bis(4-chlorophenyl)-1,3-thiazol-2-yl]-1-[(3,5-difluorophenyl)methyl]piperidine-4-carboxamide
CID 155546416
(2S)-2-amino-N-[4-(4-chloro-3-methylphenyl)-1,3-thiazol-2-yl]propanamide
CID 23644673
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-pyrrolidin-1-ylacetamide
CID 334416
N-[4,5-bis(4-chlorophenyl)-1,3-thiazol-2-yl]-1-[(2-chloro-4-fluorophenyl)methyl]piperidine-4-carboxamide
CID 155545842
N-[4,5-bis(4-methylphenyl)-1,3-thiazol-2-yl]-1-[(2-chloro-6-fluorophenyl)methyl]piperidine-4-carboxamide
CID 155563122
N-[4,5-bis(4-methylphenyl)-1,3-thiazol-2-yl]-1-[(2-chloro-4-fluorophenyl)methyl]piperidine-4-carboxamide
CID 155564792
N-[4,5-bis(4-chlorophenyl)-1,3-thiazol-2-yl]-1-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
CID 155568936
1-[5-(4-Chlorophenyl)-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-dodecylurea
CID 137651553
1-Butyl-3-[5-(4-chlorophenyl)-4-(4-fluorophenyl)-1,3-thiazol-2-yl]urea
CID 137655572
Propanamide, N-[4-(4-chlorophenyl)-2-thiazolyl]-3-(1-pyrrolidinyl)-
CID 334418

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide?
The IUPAC name of N-[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide (CID 129016411) is N-[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for N-[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for N-[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide is CC(=O)Nc1nc(-c2ccc(Cl)c(C(F)(F)F)c2)c(CN2CCC[C@H]2C)s1.
What is the InChIKey of N-[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide?
The InChIKey is DSOKTTHOZFOQMI-SNVBAGLBSA-N. The full InChI is InChI=1S/C18H19ClF3N3OS/c1-10-4-3-7-25(10)9-15-16(24-17(27-15)23-11(2)26)12-5-6-14(19)13(8-12)18(20,21)22/h5-6,8,10H,3-4,7,9H2,1-2H3,(H,23,24,26)/t10-/m1/s1.
What are the key properties of N-[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide?
N-[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide has a molecular weight of 417.88 g/mol, XLogP of 5.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 129016411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).