3-[(4-fluoro-1-methylpyrrolidin-2-yl)methoxy]-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]benzamide

C25H26F4N4O2S — CID 121397581

IUPAC3-[(4-fluoro-1-methylpyrrolidin-2-yl)methoxy]-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]benzamide
SMILESCc1cnc(-c2cc(OCC3CC(F)CN3C)cc(C(=O)N[C@H](C)c3ccc(C(F)(F)F)nc3)c2)s1
InChIInChI=1S/C25H26F4N4O2S/c1-14-10-31-24(36-14)18-6-17(7-21(8-18)35-13-20-9-19(26)12-33(20)3)23(34)32-15(2)16-4-5-22(30-11-16)25(27,28)29/h4-8,10-11,15,19-20H,9,12-13H2,1-3H3,(H,32,34)/t15-,19?,20?/m1/s1
InChIKeyXNRRWTQJTXNPEU-APMMTJHUSA-N
MW522.57 g/mol
LogP5.44
Rot. Bonds7

About 3-[(4-fluoro-1-methylpyrrolidin-2-yl)methoxy]-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]benzamide

3-[(4-fluoro-1-methylpyrrolidin-2-yl)methoxy]-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]benzamide (PubChem CID 121397581) has the molecular formula C25H26F4N4O2S and a molecular weight of 522.57 g/mol. Its IUPAC name is 3-[(4-fluoro-1-methylpyrrolidin-2-yl)methoxy]-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]benzamide.

Molecular Properties

Compound Name3-[(4-fluoro-1-methylpyrrolidin-2-yl)methoxy]-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]benzamide
PubChem CID121397581
Molecular FormulaC25H26F4N4O2S
Molecular Weight522.57 g/mol
Exact Mass522.17
IUPAC Name3-[(4-fluoro-1-methylpyrrolidin-2-yl)methoxy]-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]benzamide
SMILESCc1cnc(-c2cc(OCC3CC(F)CN3C)cc(C(=O)N[C@H](C)c3ccc(C(F)(F)F)nc3)c2)s1
InChIInChI=1S/C25H26F4N4O2S/c1-14-10-31-24(36-14)18-6-17(7-21(8-18)35-13-20-9-19(26)12-33(20)3)23(34)32-15(2)16-4-5-22(30-11-16)25(27,28)29/h4-8,10-11,15,19-20H,9,12-13H2,1-3H3,(H,32,34)/t15-,19?,20?/m1/s1
InChIKeyXNRRWTQJTXNPEU-APMMTJHUSA-N
XLogP5.44
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.57
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluoro-1-methylpyrrolidin-2-yl)methoxy]-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]benzamide?
The IUPAC name of 3-[(4-fluoro-1-methylpyrrolidin-2-yl)methoxy]-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]benzamide (CID 121397581) is 3-[(4-fluoro-1-methylpyrrolidin-2-yl)methoxy]-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]benzamide.
What is the SMILES notation for 3-[(4-fluoro-1-methylpyrrolidin-2-yl)methoxy]-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]benzamide?
The canonical SMILES for 3-[(4-fluoro-1-methylpyrrolidin-2-yl)methoxy]-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]benzamide is Cc1cnc(-c2cc(OCC3CC(F)CN3C)cc(C(=O)N[C@H](C)c3ccc(C(F)(F)F)nc3)c2)s1.
What is the InChIKey of 3-[(4-fluoro-1-methylpyrrolidin-2-yl)methoxy]-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]benzamide?
The InChIKey is XNRRWTQJTXNPEU-APMMTJHUSA-N. The full InChI is InChI=1S/C25H26F4N4O2S/c1-14-10-31-24(36-14)18-6-17(7-21(8-18)35-13-20-9-19(26)12-33(20)3)23(34)32-15(2)16-4-5-22(30-11-16)25(27,28)29/h4-8,10-11,15,19-20H,9,12-13H2,1-3H3,(H,32,34)/t15-,19?,20?/m1/s1.
What are the key properties of 3-[(4-fluoro-1-methylpyrrolidin-2-yl)methoxy]-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]benzamide?
3-[(4-fluoro-1-methylpyrrolidin-2-yl)methoxy]-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]benzamide has a molecular weight of 522.57 g/mol, XLogP of 5.44, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluoro-1-methylpyrrolidin-2-yl)methoxy]-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]benzamide is sourced from PubChem (CID 121397581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).