2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-[4-[(3,5-difluorophenyl)methoxy]piperidin-1-yl]acetonitrile

C18H17F4N3OS — CID 134314456

IUPAC2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-[4-[(3,5-difluorophenyl)methoxy]piperidin-1-yl]acetonitrile
SMILESN#CC(c1scnc1C(F)F)N1CCC(OCc2cc(F)cc(F)c2)CC1
InChIInChI=1S/C18H17F4N3OS/c19-12-5-11(6-13(20)7-12)9-26-14-1-3-25(4-2-14)15(8-23)17-16(18(21)22)24-10-27-17/h5-7,10,14-15,18H,1-4,9H2
InChIKeyUONATCSUHHNIAY-UHFFFAOYSA-N
MW399.41 g/mol
LogP4.60
Rot. Bonds6

About 2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-[4-[(3,5-difluorophenyl)methoxy]piperidin-1-yl]acetonitrile

2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-[4-[(3,5-difluorophenyl)methoxy]piperidin-1-yl]acetonitrile (PubChem CID 134314456) has the molecular formula C18H17F4N3OS and a molecular weight of 399.41 g/mol. Its IUPAC name is 2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-[4-[(3,5-difluorophenyl)methoxy]piperidin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-[4-[(3,5-difluorophenyl)methoxy]piperidin-1-yl]acetonitrile
PubChem CID134314456
Molecular FormulaC18H17F4N3OS
Molecular Weight399.41 g/mol
Exact Mass399.10
IUPAC Name2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-[4-[(3,5-difluorophenyl)methoxy]piperidin-1-yl]acetonitrile
SMILESN#CC(c1scnc1C(F)F)N1CCC(OCc2cc(F)cc(F)c2)CC1
InChIInChI=1S/C18H17F4N3OS/c19-12-5-11(6-13(20)7-12)9-26-14-1-3-25(4-2-14)15(8-23)17-16(18(21)22)24-10-27-17/h5-7,10,14-15,18H,1-4,9H2
InChIKeyUONATCSUHHNIAY-UHFFFAOYSA-N
XLogP4.60
TPSA49.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.41
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-[4-[(3,5-difluorophenyl)methoxy]piperidin-1-yl]acetonitrile?
The IUPAC name of 2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-[4-[(3,5-difluorophenyl)methoxy]piperidin-1-yl]acetonitrile (CID 134314456) is 2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-[4-[(3,5-difluorophenyl)methoxy]piperidin-1-yl]acetonitrile.
What is the SMILES notation for 2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-[4-[(3,5-difluorophenyl)methoxy]piperidin-1-yl]acetonitrile?
The canonical SMILES for 2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-[4-[(3,5-difluorophenyl)methoxy]piperidin-1-yl]acetonitrile is N#CC(c1scnc1C(F)F)N1CCC(OCc2cc(F)cc(F)c2)CC1.
What is the InChIKey of 2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-[4-[(3,5-difluorophenyl)methoxy]piperidin-1-yl]acetonitrile?
The InChIKey is UONATCSUHHNIAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F4N3OS/c19-12-5-11(6-13(20)7-12)9-26-14-1-3-25(4-2-14)15(8-23)17-16(18(21)22)24-10-27-17/h5-7,10,14-15,18H,1-4,9H2.
What are the key properties of 2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-[4-[(3,5-difluorophenyl)methoxy]piperidin-1-yl]acetonitrile?
2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-[4-[(3,5-difluorophenyl)methoxy]piperidin-1-yl]acetonitrile has a molecular weight of 399.41 g/mol, XLogP of 4.60, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-[4-[(3,5-difluorophenyl)methoxy]piperidin-1-yl]acetonitrile is sourced from PubChem (CID 134314456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).