1,1,1,3,3,3-hexafluoropropan-2-yl 4-[2-[(4-carbamoylpyrimidin-2-yl)amino]ethyl]piperidine-1-carboxylate

C16H19F6N5O3 — CID 89480974

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 4-[2-[(4-carbamoylpyrimidin-2-yl)amino]ethyl]piperidine-1-carboxylate
SMILESNC(=O)c1ccnc(NCCC2CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2)n1
InChIInChI=1S/C16H19F6N5O3/c17-15(18,19)12(16(20,21)22)30-14(29)27-7-3-9(4-8-27)1-5-24-13-25-6-2-10(26-13)11(23)28/h2,6,9,12H,1,3-5,7-8H2,(H2,23,28)(H,24,25,26)
InChIKeyZCYCKGTYUYVPGC-UHFFFAOYSA-N
MW443.35 g/mol
LogP2.72
Rot. Bonds6

About 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[2-[(4-carbamoylpyrimidin-2-yl)amino]ethyl]piperidine-1-carboxylate

1,1,1,3,3,3-hexafluoropropan-2-yl 4-[2-[(4-carbamoylpyrimidin-2-yl)amino]ethyl]piperidine-1-carboxylate (PubChem CID 89480974) has the molecular formula C16H19F6N5O3 and a molecular weight of 443.35 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[2-[(4-carbamoylpyrimidin-2-yl)amino]ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-[2-[(4-carbamoylpyrimidin-2-yl)amino]ethyl]piperidine-1-carboxylate
PubChem CID89480974
Molecular FormulaC16H19F6N5O3
Molecular Weight443.35 g/mol
Exact Mass443.14
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-[2-[(4-carbamoylpyrimidin-2-yl)amino]ethyl]piperidine-1-carboxylate
SMILESNC(=O)c1ccnc(NCCC2CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2)n1
InChIInChI=1S/C16H19F6N5O3/c17-15(18,19)12(16(20,21)22)30-14(29)27-7-3-9(4-8-27)1-5-24-13-25-6-2-10(26-13)11(23)28/h2,6,9,12H,1,3-5,7-8H2,(H2,23,28)(H,24,25,26)
InChIKeyZCYCKGTYUYVPGC-UHFFFAOYSA-N
XLogP2.72
TPSA110.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.35
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[2-[(4-carbamoylpyrimidin-2-yl)amino]ethyl]piperidine-1-carboxylate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[2-[(4-carbamoylpyrimidin-2-yl)amino]ethyl]piperidine-1-carboxylate (CID 89480974) is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[2-[(4-carbamoylpyrimidin-2-yl)amino]ethyl]piperidine-1-carboxylate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[2-[(4-carbamoylpyrimidin-2-yl)amino]ethyl]piperidine-1-carboxylate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[2-[(4-carbamoylpyrimidin-2-yl)amino]ethyl]piperidine-1-carboxylate is NC(=O)c1ccnc(NCCC2CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2)n1.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[2-[(4-carbamoylpyrimidin-2-yl)amino]ethyl]piperidine-1-carboxylate?
The InChIKey is ZCYCKGTYUYVPGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F6N5O3/c17-15(18,19)12(16(20,21)22)30-14(29)27-7-3-9(4-8-27)1-5-24-13-25-6-2-10(26-13)11(23)28/h2,6,9,12H,1,3-5,7-8H2,(H2,23,28)(H,24,25,26).
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[2-[(4-carbamoylpyrimidin-2-yl)amino]ethyl]piperidine-1-carboxylate?
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[2-[(4-carbamoylpyrimidin-2-yl)amino]ethyl]piperidine-1-carboxylate has a molecular weight of 443.35 g/mol, XLogP of 2.72, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[2-[(4-carbamoylpyrimidin-2-yl)amino]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 89480974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).