[4-[cyclopropyl-[6-(trifluoromethyl)pyrimidin-4-yl]amino]piperidin-1-yl]-(1,3-thiazol-4-yl)methanone

C17H18F3N5OS — CID 126890821

IUPAC[4-[cyclopropyl-[6-(trifluoromethyl)pyrimidin-4-yl]amino]piperidin-1-yl]-(1,3-thiazol-4-yl)methanone
SMILESO=C(c1cscn1)N1CCC(N(c2cc(C(F)(F)F)ncn2)C2CC2)CC1
InChIInChI=1S/C17H18F3N5OS/c18-17(19,20)14-7-15(22-9-21-14)25(11-1-2-11)12-3-5-24(6-4-12)16(26)13-8-27-10-23-13/h7-12H,1-6H2
InChIKeyKQCBVVVHSVWVGF-UHFFFAOYSA-N
MW397.43 g/mol
LogP3.23
Rot. Bonds4

About [4-[cyclopropyl-[6-(trifluoromethyl)pyrimidin-4-yl]amino]piperidin-1-yl]-(1,3-thiazol-4-yl)methanone

[4-[cyclopropyl-[6-(trifluoromethyl)pyrimidin-4-yl]amino]piperidin-1-yl]-(1,3-thiazol-4-yl)methanone (PubChem CID 126890821) has the molecular formula C17H18F3N5OS and a molecular weight of 397.43 g/mol. Its IUPAC name is [4-[cyclopropyl-[6-(trifluoromethyl)pyrimidin-4-yl]amino]piperidin-1-yl]-(1,3-thiazol-4-yl)methanone.

Molecular Properties

Compound Name[4-[cyclopropyl-[6-(trifluoromethyl)pyrimidin-4-yl]amino]piperidin-1-yl]-(1,3-thiazol-4-yl)methanone
PubChem CID126890821
Molecular FormulaC17H18F3N5OS
Molecular Weight397.43 g/mol
Exact Mass397.12
IUPAC Name[4-[cyclopropyl-[6-(trifluoromethyl)pyrimidin-4-yl]amino]piperidin-1-yl]-(1,3-thiazol-4-yl)methanone
SMILESO=C(c1cscn1)N1CCC(N(c2cc(C(F)(F)F)ncn2)C2CC2)CC1
InChIInChI=1S/C17H18F3N5OS/c18-17(19,20)14-7-15(22-9-21-14)25(11-1-2-11)12-3-5-24(6-4-12)16(26)13-8-27-10-23-13/h7-12H,1-6H2
InChIKeyKQCBVVVHSVWVGF-UHFFFAOYSA-N
XLogP3.23
TPSA62.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[cyclopropyl-[6-(trifluoromethyl)pyrimidin-4-yl]amino]piperidin-1-yl]-(1,3-thiazol-4-yl)methanone?
The IUPAC name of [4-[cyclopropyl-[6-(trifluoromethyl)pyrimidin-4-yl]amino]piperidin-1-yl]-(1,3-thiazol-4-yl)methanone (CID 126890821) is [4-[cyclopropyl-[6-(trifluoromethyl)pyrimidin-4-yl]amino]piperidin-1-yl]-(1,3-thiazol-4-yl)methanone.
What is the SMILES notation for [4-[cyclopropyl-[6-(trifluoromethyl)pyrimidin-4-yl]amino]piperidin-1-yl]-(1,3-thiazol-4-yl)methanone?
The canonical SMILES for [4-[cyclopropyl-[6-(trifluoromethyl)pyrimidin-4-yl]amino]piperidin-1-yl]-(1,3-thiazol-4-yl)methanone is O=C(c1cscn1)N1CCC(N(c2cc(C(F)(F)F)ncn2)C2CC2)CC1.
What is the InChIKey of [4-[cyclopropyl-[6-(trifluoromethyl)pyrimidin-4-yl]amino]piperidin-1-yl]-(1,3-thiazol-4-yl)methanone?
The InChIKey is KQCBVVVHSVWVGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N5OS/c18-17(19,20)14-7-15(22-9-21-14)25(11-1-2-11)12-3-5-24(6-4-12)16(26)13-8-27-10-23-13/h7-12H,1-6H2.
What are the key properties of [4-[cyclopropyl-[6-(trifluoromethyl)pyrimidin-4-yl]amino]piperidin-1-yl]-(1,3-thiazol-4-yl)methanone?
[4-[cyclopropyl-[6-(trifluoromethyl)pyrimidin-4-yl]amino]piperidin-1-yl]-(1,3-thiazol-4-yl)methanone has a molecular weight of 397.43 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[cyclopropyl-[6-(trifluoromethyl)pyrimidin-4-yl]amino]piperidin-1-yl]-(1,3-thiazol-4-yl)methanone is sourced from PubChem (CID 126890821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).