3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[1-(1,3-thiazol-2-yl)piperidin-4-yl]propanamide

C18H19ClF3N3OS — CID 71810033

IUPAC3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[1-(1,3-thiazol-2-yl)piperidin-4-yl]propanamide
SMILESO=C(CCc1ccc(Cl)c(C(F)(F)F)c1)NC1CCN(c2nccs2)CC1
InChIInChI=1S/C18H19ClF3N3OS/c19-15-3-1-12(11-14(15)18(20,21)22)2-4-16(26)24-13-5-8-25(9-6-13)17-23-7-10-27-17/h1,3,7,10-11,13H,2,4-6,8-9H2,(H,24,26)
InChIKeyNBWVNOZTIVJBKM-UHFFFAOYSA-N
MW417.88 g/mol
LogP4.53
Rot. Bonds5

About 3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[1-(1,3-thiazol-2-yl)piperidin-4-yl]propanamide

3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[1-(1,3-thiazol-2-yl)piperidin-4-yl]propanamide (PubChem CID 71810033) has the molecular formula C18H19ClF3N3OS and a molecular weight of 417.88 g/mol. Its IUPAC name is 3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[1-(1,3-thiazol-2-yl)piperidin-4-yl]propanamide.

Molecular Properties

Compound Name3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[1-(1,3-thiazol-2-yl)piperidin-4-yl]propanamide
PubChem CID71810033
Molecular FormulaC18H19ClF3N3OS
Molecular Weight417.88 g/mol
Exact Mass417.09
IUPAC Name3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[1-(1,3-thiazol-2-yl)piperidin-4-yl]propanamide
SMILESO=C(CCc1ccc(Cl)c(C(F)(F)F)c1)NC1CCN(c2nccs2)CC1
InChIInChI=1S/C18H19ClF3N3OS/c19-15-3-1-12(11-14(15)18(20,21)22)2-4-16(26)24-13-5-8-25(9-6-13)17-23-7-10-27-17/h1,3,7,10-11,13H,2,4-6,8-9H2,(H,24,26)
InChIKeyNBWVNOZTIVJBKM-UHFFFAOYSA-N
XLogP4.53
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.88
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[1-(1,3-thiazol-2-yl)piperidin-4-yl]propanamide?
The IUPAC name of 3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[1-(1,3-thiazol-2-yl)piperidin-4-yl]propanamide (CID 71810033) is 3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[1-(1,3-thiazol-2-yl)piperidin-4-yl]propanamide.
What is the SMILES notation for 3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[1-(1,3-thiazol-2-yl)piperidin-4-yl]propanamide?
The canonical SMILES for 3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[1-(1,3-thiazol-2-yl)piperidin-4-yl]propanamide is O=C(CCc1ccc(Cl)c(C(F)(F)F)c1)NC1CCN(c2nccs2)CC1.
What is the InChIKey of 3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[1-(1,3-thiazol-2-yl)piperidin-4-yl]propanamide?
The InChIKey is NBWVNOZTIVJBKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClF3N3OS/c19-15-3-1-12(11-14(15)18(20,21)22)2-4-16(26)24-13-5-8-25(9-6-13)17-23-7-10-27-17/h1,3,7,10-11,13H,2,4-6,8-9H2,(H,24,26).
What are the key properties of 3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[1-(1,3-thiazol-2-yl)piperidin-4-yl]propanamide?
3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[1-(1,3-thiazol-2-yl)piperidin-4-yl]propanamide has a molecular weight of 417.88 g/mol, XLogP of 4.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[1-(1,3-thiazol-2-yl)piperidin-4-yl]propanamide is sourced from PubChem (CID 71810033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).