(3S)-3-[(1-methylimidazol-2-yl)methyl]-1-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methyl]piperidine

C16H22F3N5 — CID 99780327

IUPAC(3S)-3-[(1-methylimidazol-2-yl)methyl]-1-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methyl]piperidine
SMILESCn1ccnc1C[C@@H]1CCCN(Cc2cnn(C)c2C(F)(F)F)C1
InChIInChI=1S/C16H22F3N5/c1-22-7-5-20-14(22)8-12-4-3-6-24(10-12)11-13-9-21-23(2)15(13)16(17,18)19/h5,7,9,12H,3-4,6,8,10-11H2,1-2H3/t12-/m0/s1
InChIKeyQJXGBWVMCIDPQX-LBPRGKRZSA-N
MW341.38 g/mol
LogP2.63
Rot. Bonds4

About (3S)-3-[(1-methylimidazol-2-yl)methyl]-1-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methyl]piperidine

(3S)-3-[(1-methylimidazol-2-yl)methyl]-1-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methyl]piperidine (PubChem CID 99780327) has the molecular formula C16H22F3N5 and a molecular weight of 341.38 g/mol. Its IUPAC name is (3S)-3-[(1-methylimidazol-2-yl)methyl]-1-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methyl]piperidine.

Molecular Properties

Compound Name(3S)-3-[(1-methylimidazol-2-yl)methyl]-1-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methyl]piperidine
PubChem CID99780327
Molecular FormulaC16H22F3N5
Molecular Weight341.38 g/mol
Exact Mass341.18
IUPAC Name(3S)-3-[(1-methylimidazol-2-yl)methyl]-1-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methyl]piperidine
SMILESCn1ccnc1C[C@@H]1CCCN(Cc2cnn(C)c2C(F)(F)F)C1
InChIInChI=1S/C16H22F3N5/c1-22-7-5-20-14(22)8-12-4-3-6-24(10-12)11-13-9-21-23(2)15(13)16(17,18)19/h5,7,9,12H,3-4,6,8,10-11H2,1-2H3/t12-/m0/s1
InChIKeyQJXGBWVMCIDPQX-LBPRGKRZSA-N
XLogP2.63
TPSA38.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.38
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(1-methylimidazol-2-yl)methyl]-1-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methyl]piperidine?
The IUPAC name of (3S)-3-[(1-methylimidazol-2-yl)methyl]-1-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methyl]piperidine (CID 99780327) is (3S)-3-[(1-methylimidazol-2-yl)methyl]-1-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methyl]piperidine.
What is the SMILES notation for (3S)-3-[(1-methylimidazol-2-yl)methyl]-1-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methyl]piperidine?
The canonical SMILES for (3S)-3-[(1-methylimidazol-2-yl)methyl]-1-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methyl]piperidine is Cn1ccnc1C[C@@H]1CCCN(Cc2cnn(C)c2C(F)(F)F)C1.
What is the InChIKey of (3S)-3-[(1-methylimidazol-2-yl)methyl]-1-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methyl]piperidine?
The InChIKey is QJXGBWVMCIDPQX-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H22F3N5/c1-22-7-5-20-14(22)8-12-4-3-6-24(10-12)11-13-9-21-23(2)15(13)16(17,18)19/h5,7,9,12H,3-4,6,8,10-11H2,1-2H3/t12-/m0/s1.
What are the key properties of (3S)-3-[(1-methylimidazol-2-yl)methyl]-1-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methyl]piperidine?
(3S)-3-[(1-methylimidazol-2-yl)methyl]-1-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methyl]piperidine has a molecular weight of 341.38 g/mol, XLogP of 2.63, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(1-methylimidazol-2-yl)methyl]-1-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methyl]piperidine is sourced from PubChem (CID 99780327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).