(3S)-N-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-3-[2-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxamide

C16H16F3N3O3S — CID 25052480

IUPAC(3S)-N-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-3-[2-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxamide
SMILESO=C(Nc1nc(CO)cs1)N1CC[C@H](Oc2ccccc2C(F)(F)F)C1
InChIInChI=1S/C16H16F3N3O3S/c17-16(18,19)12-3-1-2-4-13(12)25-11-5-6-22(7-11)15(24)21-14-20-10(8-23)9-26-14/h1-4,9,11,23H,5-8H2,(H,20,21,24)/t11-/m0/s1
InChIKeyATHXZDUBEQAUAW-NSHDSACASA-N
MW387.38 g/mol
LogP3.34
Rot. Bonds4

About (3S)-N-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-3-[2-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxamide

(3S)-N-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-3-[2-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxamide (PubChem CID 25052480) has the molecular formula C16H16F3N3O3S and a molecular weight of 387.38 g/mol. Its IUPAC name is (3S)-N-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-3-[2-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-N-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-3-[2-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxamide
PubChem CID25052480
Molecular FormulaC16H16F3N3O3S
Molecular Weight387.38 g/mol
Exact Mass387.09
IUPAC Name(3S)-N-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-3-[2-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxamide
SMILESO=C(Nc1nc(CO)cs1)N1CC[C@H](Oc2ccccc2C(F)(F)F)C1
InChIInChI=1S/C16H16F3N3O3S/c17-16(18,19)12-3-1-2-4-13(12)25-11-5-6-22(7-11)15(24)21-14-20-10(8-23)9-26-14/h1-4,9,11,23H,5-8H2,(H,20,21,24)/t11-/m0/s1
InChIKeyATHXZDUBEQAUAW-NSHDSACASA-N
XLogP3.34
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.38
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3S)-N-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-3-[2-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxamide with MolForge

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Related Compounds

(3S)-N-[5-(3-hydroxypropyl)-1,3-thiazol-2-yl]-3-[2-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxamide
CID 145485995
(3S)-3-[2-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylic acid
CID 68978029
N-[4-(3-hydroxypropyl)-1,3-thiazol-2-yl]-4-[3-(trifluoromethyl)phenoxy]piperidine-1-carboxamide
CID 25052545
2-[3-[2-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]acetaldehyde
CID 90911845
3-(cyclopropylmethoxy)-N-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
CID 121197684
N-[4-(2-hydroxyethyl)-1,3-thiazol-2-yl]-4-(3,4,5-trifluoro-2-methoxyphenoxy)piperidine-1-carboxamide
CID 25052479
4-pyrimidin-2-yloxy-N-[2-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 90558855
(3S)-N-(4-cyclopropyl-1,3-thiazol-2-yl)-3-pyridin-3-yloxypyrrolidine-1-carboxamide
CID 97078503
4-(4-fluorophenoxy)-N-(4-methyl-1,3-thiazol-2-yl)piperidine-1-carboxamide
CID 145485976
4-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]amino]piperidine-1-carboxylic acid
CID 87593845
methyl 5-(hydroxymethyl)-2-[[4-[[2-(trifluoromethyl)anilino]methyl]piperidine-1-carbonyl]amino]-1,3-thiazole-4-carboxylate
CID 145486045
2-[3-[2-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-1,3-thiazole
CID 91253125

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-3-[2-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxamide?
The IUPAC name of (3S)-N-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-3-[2-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxamide (CID 25052480) is (3S)-N-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-3-[2-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxamide.
What is the SMILES notation for (3S)-N-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-3-[2-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxamide?
The canonical SMILES for (3S)-N-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-3-[2-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxamide is O=C(Nc1nc(CO)cs1)N1CC[C@H](Oc2ccccc2C(F)(F)F)C1.
What is the InChIKey of (3S)-N-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-3-[2-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxamide?
The InChIKey is ATHXZDUBEQAUAW-NSHDSACASA-N. The full InChI is InChI=1S/C16H16F3N3O3S/c17-16(18,19)12-3-1-2-4-13(12)25-11-5-6-22(7-11)15(24)21-14-20-10(8-23)9-26-14/h1-4,9,11,23H,5-8H2,(H,20,21,24)/t11-/m0/s1.
What are the key properties of (3S)-N-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-3-[2-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxamide?
(3S)-N-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-3-[2-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxamide has a molecular weight of 387.38 g/mol, XLogP of 3.34, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-3-[2-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxamide is sourced from PubChem (CID 25052480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).