[4-[cyclopropyl-[6-(trifluoromethyl)pyrimidin-4-yl]amino]piperidin-1-yl]-(2H-triazol-4-yl)methanone

C16H18F3N7O — CID 126890822

IUPAC[4-[cyclopropyl-[6-(trifluoromethyl)pyrimidin-4-yl]amino]piperidin-1-yl]-(2H-triazol-4-yl)methanone
SMILESO=C(c1cn[nH]n1)N1CCC(N(c2cc(C(F)(F)F)ncn2)C2CC2)CC1
InChIInChI=1S/C16H18F3N7O/c17-16(18,19)13-7-14(21-9-20-13)26(10-1-2-10)11-3-5-25(6-4-11)15(27)12-8-22-24-23-12/h7-11H,1-6H2,(H,22,23,24)
InChIKeyZXMQAWJOSWZUJI-UHFFFAOYSA-N
MW381.36 g/mol
LogP1.89
Rot. Bonds4

About [4-[cyclopropyl-[6-(trifluoromethyl)pyrimidin-4-yl]amino]piperidin-1-yl]-(2H-triazol-4-yl)methanone

[4-[cyclopropyl-[6-(trifluoromethyl)pyrimidin-4-yl]amino]piperidin-1-yl]-(2H-triazol-4-yl)methanone (PubChem CID 126890822) has the molecular formula C16H18F3N7O and a molecular weight of 381.36 g/mol. Its IUPAC name is [4-[cyclopropyl-[6-(trifluoromethyl)pyrimidin-4-yl]amino]piperidin-1-yl]-(2H-triazol-4-yl)methanone.

Molecular Properties

Compound Name[4-[cyclopropyl-[6-(trifluoromethyl)pyrimidin-4-yl]amino]piperidin-1-yl]-(2H-triazol-4-yl)methanone
PubChem CID126890822
Molecular FormulaC16H18F3N7O
Molecular Weight381.36 g/mol
Exact Mass381.15
IUPAC Name[4-[cyclopropyl-[6-(trifluoromethyl)pyrimidin-4-yl]amino]piperidin-1-yl]-(2H-triazol-4-yl)methanone
SMILESO=C(c1cn[nH]n1)N1CCC(N(c2cc(C(F)(F)F)ncn2)C2CC2)CC1
InChIInChI=1S/C16H18F3N7O/c17-16(18,19)13-7-14(21-9-20-13)26(10-1-2-10)11-3-5-25(6-4-11)15(27)12-8-22-24-23-12/h7-11H,1-6H2,(H,22,23,24)
InChIKeyZXMQAWJOSWZUJI-UHFFFAOYSA-N
XLogP1.89
TPSA90.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.36
LogP ≤ 51.89
H-Bond Donors ≤ 51
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]-(2H-triazol-4-yl)methanone?
The IUPAC name of [4-[cyclopropyl-[6-(trifluoromethyl)pyrimidin-4-yl]amino]piperidin-1-yl]-(2H-triazol-4-yl)methanone (CID 126890822) is [4-[cyclopropyl-[6-(trifluoromethyl)pyrimidin-4-yl]amino]piperidin-1-yl]-(2H-triazol-4-yl)methanone.
What is the SMILES notation for [4-[cyclopropyl-[6-(trifluoromethyl)pyrimidin-4-yl]amino]piperidin-1-yl]-(2H-triazol-4-yl)methanone?
The canonical SMILES for [4-[cyclopropyl-[6-(trifluoromethyl)pyrimidin-4-yl]amino]piperidin-1-yl]-(2H-triazol-4-yl)methanone is O=C(c1cn[nH]n1)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]-(2H-triazol-4-yl)methanone?
The InChIKey is ZXMQAWJOSWZUJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N7O/c17-16(18,19)13-7-14(21-9-20-13)26(10-1-2-10)11-3-5-25(6-4-11)15(27)12-8-22-24-23-12/h7-11H,1-6H2,(H,22,23,24).
What are the key properties of [4-[cyclopropyl-[6-(trifluoromethyl)pyrimidin-4-yl]amino]piperidin-1-yl]-(2H-triazol-4-yl)methanone?
[4-[cyclopropyl-[6-(trifluoromethyl)pyrimidin-4-yl]amino]piperidin-1-yl]-(2H-triazol-4-yl)methanone has a molecular weight of 381.36 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 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]-(2H-triazol-4-yl)methanone is sourced from PubChem (CID 126890822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).