4-[(3S,4S)-3-hydroxy-4-methoxypyrrolidin-1-yl]-3-(1,3-thiazol-5-yl)-N-[4-(trifluoromethoxy)phenyl]benzamide

C22H20F3N3O4S — CID 118044801

IUPAC4-[(3S,4S)-3-hydroxy-4-methoxypyrrolidin-1-yl]-3-(1,3-thiazol-5-yl)-N-[4-(trifluoromethoxy)phenyl]benzamide
SMILESCO[C@H]1CN(c2ccc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cc2-c2cncs2)C[C@@H]1O
InChIInChI=1S/C22H20F3N3O4S/c1-31-19-11-28(10-18(19)29)17-7-2-13(8-16(17)20-9-26-12-33-20)21(30)27-14-3-5-15(6-4-14)32-22(23,24)25/h2-9,12,18-19,29H,10-11H2,1H3,(H,27,30)/t18-,19-/m0/s1
InChIKeyZYMODPGZTHFWKX-OALUTQOASA-N
MW479.48 g/mol
LogP4.16
Rot. Bonds6

About 4-[(3S,4S)-3-hydroxy-4-methoxypyrrolidin-1-yl]-3-(1,3-thiazol-5-yl)-N-[4-(trifluoromethoxy)phenyl]benzamide

4-[(3S,4S)-3-hydroxy-4-methoxypyrrolidin-1-yl]-3-(1,3-thiazol-5-yl)-N-[4-(trifluoromethoxy)phenyl]benzamide (PubChem CID 118044801) has the molecular formula C22H20F3N3O4S and a molecular weight of 479.48 g/mol. Its IUPAC name is 4-[(3S,4S)-3-hydroxy-4-methoxypyrrolidin-1-yl]-3-(1,3-thiazol-5-yl)-N-[4-(trifluoromethoxy)phenyl]benzamide.

Molecular Properties

Compound Name4-[(3S,4S)-3-hydroxy-4-methoxypyrrolidin-1-yl]-3-(1,3-thiazol-5-yl)-N-[4-(trifluoromethoxy)phenyl]benzamide
PubChem CID118044801
Molecular FormulaC22H20F3N3O4S
Molecular Weight479.48 g/mol
Exact Mass479.11
IUPAC Name4-[(3S,4S)-3-hydroxy-4-methoxypyrrolidin-1-yl]-3-(1,3-thiazol-5-yl)-N-[4-(trifluoromethoxy)phenyl]benzamide
SMILESCO[C@H]1CN(c2ccc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cc2-c2cncs2)C[C@@H]1O
InChIInChI=1S/C22H20F3N3O4S/c1-31-19-11-28(10-18(19)29)17-7-2-13(8-16(17)20-9-26-12-33-20)21(30)27-14-3-5-15(6-4-14)32-22(23,24)25/h2-9,12,18-19,29H,10-11H2,1H3,(H,27,30)/t18-,19-/m0/s1
InChIKeyZYMODPGZTHFWKX-OALUTQOASA-N
XLogP4.16
TPSA83.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.48
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(3S,4S)-3-hydroxy-4-methoxypyrrolidin-1-yl]-3-(1,3-thiazol-5-yl)-N-[4-(trifluoromethoxy)phenyl]benzamide?
The IUPAC name of 4-[(3S,4S)-3-hydroxy-4-methoxypyrrolidin-1-yl]-3-(1,3-thiazol-5-yl)-N-[4-(trifluoromethoxy)phenyl]benzamide (CID 118044801) is 4-[(3S,4S)-3-hydroxy-4-methoxypyrrolidin-1-yl]-3-(1,3-thiazol-5-yl)-N-[4-(trifluoromethoxy)phenyl]benzamide.
What is the SMILES notation for 4-[(3S,4S)-3-hydroxy-4-methoxypyrrolidin-1-yl]-3-(1,3-thiazol-5-yl)-N-[4-(trifluoromethoxy)phenyl]benzamide?
The canonical SMILES for 4-[(3S,4S)-3-hydroxy-4-methoxypyrrolidin-1-yl]-3-(1,3-thiazol-5-yl)-N-[4-(trifluoromethoxy)phenyl]benzamide is CO[C@H]1CN(c2ccc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cc2-c2cncs2)C[C@@H]1O.
What is the InChIKey of 4-[(3S,4S)-3-hydroxy-4-methoxypyrrolidin-1-yl]-3-(1,3-thiazol-5-yl)-N-[4-(trifluoromethoxy)phenyl]benzamide?
The InChIKey is ZYMODPGZTHFWKX-OALUTQOASA-N. The full InChI is InChI=1S/C22H20F3N3O4S/c1-31-19-11-28(10-18(19)29)17-7-2-13(8-16(17)20-9-26-12-33-20)21(30)27-14-3-5-15(6-4-14)32-22(23,24)25/h2-9,12,18-19,29H,10-11H2,1H3,(H,27,30)/t18-,19-/m0/s1.
What are the key properties of 4-[(3S,4S)-3-hydroxy-4-methoxypyrrolidin-1-yl]-3-(1,3-thiazol-5-yl)-N-[4-(trifluoromethoxy)phenyl]benzamide?
4-[(3S,4S)-3-hydroxy-4-methoxypyrrolidin-1-yl]-3-(1,3-thiazol-5-yl)-N-[4-(trifluoromethoxy)phenyl]benzamide has a molecular weight of 479.48 g/mol, XLogP of 4.16, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S,4S)-3-hydroxy-4-methoxypyrrolidin-1-yl]-3-(1,3-thiazol-5-yl)-N-[4-(trifluoromethoxy)phenyl]benzamide is sourced from PubChem (CID 118044801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).