N-[5-[3,5-bis(trifluoromethyl)anilino]-3-oxo-1,2-thiazol-4-yl]pyrrolidine-1-carboxamide

C16H14F6N4O2S — CID 58712262

IUPACN-[5-[3,5-bis(trifluoromethyl)anilino]-3-oxo-1,2-thiazol-4-yl]pyrrolidine-1-carboxamide
SMILESO=C(Nc1c(Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)s[nH]c1=O)N1CCCC1
InChIInChI=1S/C16H14F6N4O2S/c17-15(18,19)8-5-9(16(20,21)22)7-10(6-8)23-13-11(12(27)25-29-13)24-14(28)26-3-1-2-4-26/h5-7,23H,1-4H2,(H,24,28)(H,25,27)
InChIKeyWJQYRPHPIHXTFQ-UHFFFAOYSA-N
MW440.37 g/mol
LogP4.85
Rot. Bonds3

About N-[5-[3,5-bis(trifluoromethyl)anilino]-3-oxo-1,2-thiazol-4-yl]pyrrolidine-1-carboxamide

N-[5-[3,5-bis(trifluoromethyl)anilino]-3-oxo-1,2-thiazol-4-yl]pyrrolidine-1-carboxamide (PubChem CID 58712262) has the molecular formula C16H14F6N4O2S and a molecular weight of 440.37 g/mol. Its IUPAC name is N-[5-[3,5-bis(trifluoromethyl)anilino]-3-oxo-1,2-thiazol-4-yl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-[5-[3,5-bis(trifluoromethyl)anilino]-3-oxo-1,2-thiazol-4-yl]pyrrolidine-1-carboxamide
PubChem CID58712262
Molecular FormulaC16H14F6N4O2S
Molecular Weight440.37 g/mol
Exact Mass440.07
IUPAC NameN-[5-[3,5-bis(trifluoromethyl)anilino]-3-oxo-1,2-thiazol-4-yl]pyrrolidine-1-carboxamide
SMILESO=C(Nc1c(Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)s[nH]c1=O)N1CCCC1
InChIInChI=1S/C16H14F6N4O2S/c17-15(18,19)8-5-9(16(20,21)22)7-10(6-8)23-13-11(12(27)25-29-13)24-14(28)26-3-1-2-4-26/h5-7,23H,1-4H2,(H,24,28)(H,25,27)
InChIKeyWJQYRPHPIHXTFQ-UHFFFAOYSA-N
XLogP4.85
TPSA77.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.37
LogP ≤ 54.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[5-[3-cyclopropyl-5-(trifluoromethyl)anilino]-3-oxo-1,2-thiazol-4-yl]-1,1-dimethylurea
CID 58712406
3-(pyrrolidine-1-carbonylamino)-5-(trifluoromethyl)benzoic acid
CID 61235682
N-[3,5-bis(trifluoromethyl)phenyl]-4-(cyclohexanecarbonyl)piperazine-1-carboxamide
CID 3772310
1-[5-[[4,6-bis(trifluoromethyl)-2-pyridinyl]amino]-3-oxo-1,2-thiazol-4-yl]-3-methylurea
CID 58712575
N-[3,5-bis(trifluoromethyl)phenyl]-4-(6-piperidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 122343039
1-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122073677
N-[3,5-bis(trifluoromethyl)phenyl]-4-(cyclopentylmethyl)-4-hydroxypiperidine-1-carboxamide
CID 23071993
N-[3,5-bis(trifluoromethyl)phenyl]-4-(4-fluorophenyl)-3-oxo-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 46113095
ethyl 1-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]piperidine-3-carboxylate
CID 3792100
N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 22614394
N-[3,5-bis(trifluoromethyl)phenyl]-4-(4-chloro-1,2,5-thiadiazol-3-yl)piperazine-1-carboxamide
CID 59013796
3-[3,5-bis(trifluoromethyl)anilino]-1,2-dihydropyrrol-5-one
CID 139933599

Frequently Asked Questions

What is the IUPAC name of N-[5-[3,5-bis(trifluoromethyl)anilino]-3-oxo-1,2-thiazol-4-yl]pyrrolidine-1-carboxamide?
The IUPAC name of N-[5-[3,5-bis(trifluoromethyl)anilino]-3-oxo-1,2-thiazol-4-yl]pyrrolidine-1-carboxamide (CID 58712262) is N-[5-[3,5-bis(trifluoromethyl)anilino]-3-oxo-1,2-thiazol-4-yl]pyrrolidine-1-carboxamide.
What is the SMILES notation for N-[5-[3,5-bis(trifluoromethyl)anilino]-3-oxo-1,2-thiazol-4-yl]pyrrolidine-1-carboxamide?
The canonical SMILES for N-[5-[3,5-bis(trifluoromethyl)anilino]-3-oxo-1,2-thiazol-4-yl]pyrrolidine-1-carboxamide is O=C(Nc1c(Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)s[nH]c1=O)N1CCCC1.
What is the InChIKey of N-[5-[3,5-bis(trifluoromethyl)anilino]-3-oxo-1,2-thiazol-4-yl]pyrrolidine-1-carboxamide?
The InChIKey is WJQYRPHPIHXTFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F6N4O2S/c17-15(18,19)8-5-9(16(20,21)22)7-10(6-8)23-13-11(12(27)25-29-13)24-14(28)26-3-1-2-4-26/h5-7,23H,1-4H2,(H,24,28)(H,25,27).
What are the key properties of N-[5-[3,5-bis(trifluoromethyl)anilino]-3-oxo-1,2-thiazol-4-yl]pyrrolidine-1-carboxamide?
N-[5-[3,5-bis(trifluoromethyl)anilino]-3-oxo-1,2-thiazol-4-yl]pyrrolidine-1-carboxamide has a molecular weight of 440.37 g/mol, XLogP of 4.85, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[3,5-bis(trifluoromethyl)anilino]-3-oxo-1,2-thiazol-4-yl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 58712262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).