[(2S,4S)-4-hydroxy-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methanone

C22H19F3N2O3S — CID 97063721

IUPAC[(2S,4S)-4-hydroxy-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methanone
SMILESCOc1ccc(-c2nc(C(=O)N3C[C@@H](O)C[C@H]3c3ccc(C(F)(F)F)cc3)cs2)cc1
InChIInChI=1S/C22H19F3N2O3S/c1-30-17-8-4-14(5-9-17)20-26-18(12-31-20)21(29)27-11-16(28)10-19(27)13-2-6-15(7-3-13)22(23,24)25/h2-9,12,16,19,28H,10-11H2,1H3/t16-,19-/m0/s1
InChIKeyKCZKKVOUTFHOJN-LPHOPBHVSA-N
MW448.47 g/mol
LogP4.79
Rot. Bonds4

About [(2S,4S)-4-hydroxy-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methanone

[(2S,4S)-4-hydroxy-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methanone (PubChem CID 97063721) has the molecular formula C22H19F3N2O3S and a molecular weight of 448.47 g/mol. Its IUPAC name is [(2S,4S)-4-hydroxy-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methanone.

Molecular Properties

Compound Name[(2S,4S)-4-hydroxy-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methanone
PubChem CID97063721
Molecular FormulaC22H19F3N2O3S
Molecular Weight448.47 g/mol
Exact Mass448.11
IUPAC Name[(2S,4S)-4-hydroxy-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methanone
SMILESCOc1ccc(-c2nc(C(=O)N3C[C@@H](O)C[C@H]3c3ccc(C(F)(F)F)cc3)cs2)cc1
InChIInChI=1S/C22H19F3N2O3S/c1-30-17-8-4-14(5-9-17)20-26-18(12-31-20)21(29)27-11-16(28)10-19(27)13-2-6-15(7-3-13)22(23,24)25/h2-9,12,16,19,28H,10-11H2,1H3/t16-,19-/m0/s1
InChIKeyKCZKKVOUTFHOJN-LPHOPBHVSA-N
XLogP4.79
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.47
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-4-hydroxy-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methanone?
The IUPAC name of [(2S,4S)-4-hydroxy-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methanone (CID 97063721) is [(2S,4S)-4-hydroxy-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methanone.
What is the SMILES notation for [(2S,4S)-4-hydroxy-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methanone?
The canonical SMILES for [(2S,4S)-4-hydroxy-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methanone is COc1ccc(-c2nc(C(=O)N3C[C@@H](O)C[C@H]3c3ccc(C(F)(F)F)cc3)cs2)cc1.
What is the InChIKey of [(2S,4S)-4-hydroxy-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methanone?
The InChIKey is KCZKKVOUTFHOJN-LPHOPBHVSA-N. The full InChI is InChI=1S/C22H19F3N2O3S/c1-30-17-8-4-14(5-9-17)20-26-18(12-31-20)21(29)27-11-16(28)10-19(27)13-2-6-15(7-3-13)22(23,24)25/h2-9,12,16,19,28H,10-11H2,1H3/t16-,19-/m0/s1.
What are the key properties of [(2S,4S)-4-hydroxy-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methanone?
[(2S,4S)-4-hydroxy-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methanone has a molecular weight of 448.47 g/mol, XLogP of 4.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S)-4-hydroxy-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methanone is sourced from PubChem (CID 97063721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).