2-[(3S)-3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl]-4-(trifluoromethyl)pyrimidine

C16H20F3N5O — CID 97141883

IUPAC2-[(3S)-3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl]-4-(trifluoromethyl)pyrimidine
SMILESCOCCn1ccnc1[C@H]1CCCN(c2nccc(C(F)(F)F)n2)C1
InChIInChI=1S/C16H20F3N5O/c1-25-10-9-23-8-6-20-14(23)12-3-2-7-24(11-12)15-21-5-4-13(22-15)16(17,18)19/h4-6,8,12H,2-3,7,9-11H2,1H3/t12-/m0/s1
InChIKeyPMQBHQNGESLFMD-LBPRGKRZSA-N
MW355.36 g/mol
LogP2.72
Rot. Bonds5

About 2-[(3S)-3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl]-4-(trifluoromethyl)pyrimidine

2-[(3S)-3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl]-4-(trifluoromethyl)pyrimidine (PubChem CID 97141883) has the molecular formula C16H20F3N5O and a molecular weight of 355.36 g/mol. Its IUPAC name is 2-[(3S)-3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl]-4-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name2-[(3S)-3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl]-4-(trifluoromethyl)pyrimidine
PubChem CID97141883
Molecular FormulaC16H20F3N5O
Molecular Weight355.36 g/mol
Exact Mass355.16
IUPAC Name2-[(3S)-3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl]-4-(trifluoromethyl)pyrimidine
SMILESCOCCn1ccnc1[C@H]1CCCN(c2nccc(C(F)(F)F)n2)C1
InChIInChI=1S/C16H20F3N5O/c1-25-10-9-23-8-6-20-14(23)12-3-2-7-24(11-12)15-21-5-4-13(22-15)16(17,18)19/h4-6,8,12H,2-3,7,9-11H2,1H3/t12-/m0/s1
InChIKeyPMQBHQNGESLFMD-LBPRGKRZSA-N
XLogP2.72
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.36
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl]-4-(trifluoromethyl)pyrimidine?
The IUPAC name of 2-[(3S)-3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl]-4-(trifluoromethyl)pyrimidine (CID 97141883) is 2-[(3S)-3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl]-4-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 2-[(3S)-3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl]-4-(trifluoromethyl)pyrimidine?
The canonical SMILES for 2-[(3S)-3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl]-4-(trifluoromethyl)pyrimidine is COCCn1ccnc1[C@H]1CCCN(c2nccc(C(F)(F)F)n2)C1.
What is the InChIKey of 2-[(3S)-3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl]-4-(trifluoromethyl)pyrimidine?
The InChIKey is PMQBHQNGESLFMD-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H20F3N5O/c1-25-10-9-23-8-6-20-14(23)12-3-2-7-24(11-12)15-21-5-4-13(22-15)16(17,18)19/h4-6,8,12H,2-3,7,9-11H2,1H3/t12-/m0/s1.
What are the key properties of 2-[(3S)-3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl]-4-(trifluoromethyl)pyrimidine?
2-[(3S)-3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl]-4-(trifluoromethyl)pyrimidine has a molecular weight of 355.36 g/mol, XLogP of 2.72, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl]-4-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 97141883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).