(3S)-N-[5-(3-hydroxypropyl)-1,3-thiazol-2-yl]-3-[2-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxamide

C18H20F3N3O3S — CID 145485995

IUPAC(3S)-N-[5-(3-hydroxypropyl)-1,3-thiazol-2-yl]-3-[2-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxamide
SMILESO=C(Nc1ncc(CCCO)s1)N1CC[C@H](Oc2ccccc2C(F)(F)F)C1
InChIInChI=1S/C18H20F3N3O3S/c19-18(20,21)14-5-1-2-6-15(14)27-12-7-8-24(11-12)17(26)23-16-22-10-13(28-16)4-3-9-25/h1-2,5-6,10,12,25H,3-4,7-9,11H2,(H,22,23,26)/t12-/m0/s1
InChIKeyIPTMVJKJOZWRNC-LBPRGKRZSA-N
MW415.44 g/mol
LogP3.77
Rot. Bonds6

About (3S)-N-[5-(3-hydroxypropyl)-1,3-thiazol-2-yl]-3-[2-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxamide

(3S)-N-[5-(3-hydroxypropyl)-1,3-thiazol-2-yl]-3-[2-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxamide (PubChem CID 145485995) has the molecular formula C18H20F3N3O3S and a molecular weight of 415.44 g/mol. Its IUPAC name is (3S)-N-[5-(3-hydroxypropyl)-1,3-thiazol-2-yl]-3-[2-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-N-[5-(3-hydroxypropyl)-1,3-thiazol-2-yl]-3-[2-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxamide
PubChem CID145485995
Molecular FormulaC18H20F3N3O3S
Molecular Weight415.44 g/mol
Exact Mass415.12
IUPAC Name(3S)-N-[5-(3-hydroxypropyl)-1,3-thiazol-2-yl]-3-[2-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxamide
SMILESO=C(Nc1ncc(CCCO)s1)N1CC[C@H](Oc2ccccc2C(F)(F)F)C1
InChIInChI=1S/C18H20F3N3O3S/c19-18(20,21)14-5-1-2-6-15(14)27-12-7-8-24(11-12)17(26)23-16-22-10-13(28-16)4-3-9-25/h1-2,5-6,10,12,25H,3-4,7-9,11H2,(H,22,23,26)/t12-/m0/s1
InChIKeyIPTMVJKJOZWRNC-LBPRGKRZSA-N
XLogP3.77
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.44
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-N-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-3-[2-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxamide
CID 25052480
(3S)-3-[2-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylic acid
CID 68978029
N-[5-(hydroxymethyl)-1,3-thiazol-2-yl]-4-[3-(trifluoromethoxy)phenoxy]piperidine-1-carboxamide
CID 145485873
2-[3-[2-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]acetaldehyde
CID 90911845
4-pyrimidin-2-yloxy-N-[2-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 90558855
3-(cyclopropylmethoxy)-N-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
CID 121197684
N-[4-(3-hydroxypropyl)-1,3-thiazol-2-yl]-4-[3-(trifluoromethyl)phenoxy]piperidine-1-carboxamide
CID 25052545
(3R)-1-[[5-[(2-fluorophenyl)methyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 129468818
methyl 5-(hydroxymethyl)-2-[[4-[[2-(trifluoromethyl)anilino]methyl]piperidine-1-carbonyl]amino]-1,3-thiazole-4-carboxylate
CID 145486045
[3-[2-[(3S)-3-[2-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-1,3-thiazol-5-yl]-1,2,4-oxadiazol-5-yl]methanol
CID 23634374
N-[5-[(3-fluorophenyl)methyl]-1,3-thiazol-2-yl]-3-(2-hydroxyethoxy)piperidine-1-carboxamide
CID 126784524
oxiran-2-yl-[4-[[2-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]methanone
CID 154880254

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[5-(3-hydroxypropyl)-1,3-thiazol-2-yl]-3-[2-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxamide?
The IUPAC name of (3S)-N-[5-(3-hydroxypropyl)-1,3-thiazol-2-yl]-3-[2-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxamide (CID 145485995) is (3S)-N-[5-(3-hydroxypropyl)-1,3-thiazol-2-yl]-3-[2-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxamide.
What is the SMILES notation for (3S)-N-[5-(3-hydroxypropyl)-1,3-thiazol-2-yl]-3-[2-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxamide?
The canonical SMILES for (3S)-N-[5-(3-hydroxypropyl)-1,3-thiazol-2-yl]-3-[2-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxamide is O=C(Nc1ncc(CCCO)s1)N1CC[C@H](Oc2ccccc2C(F)(F)F)C1.
What is the InChIKey of (3S)-N-[5-(3-hydroxypropyl)-1,3-thiazol-2-yl]-3-[2-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxamide?
The InChIKey is IPTMVJKJOZWRNC-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H20F3N3O3S/c19-18(20,21)14-5-1-2-6-15(14)27-12-7-8-24(11-12)17(26)23-16-22-10-13(28-16)4-3-9-25/h1-2,5-6,10,12,25H,3-4,7-9,11H2,(H,22,23,26)/t12-/m0/s1.
What are the key properties of (3S)-N-[5-(3-hydroxypropyl)-1,3-thiazol-2-yl]-3-[2-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxamide?
(3S)-N-[5-(3-hydroxypropyl)-1,3-thiazol-2-yl]-3-[2-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxamide has a molecular weight of 415.44 g/mol, XLogP of 3.77, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[5-(3-hydroxypropyl)-1,3-thiazol-2-yl]-3-[2-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxamide is sourced from PubChem (CID 145485995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).