(4-tert-butylpiperidin-1-yl)-[(2S,5R)-4-(1-tert-butylpyrazol-3-yl)-5-[3-(trifluoromethyl)phenyl]pyrrolidin-2-yl]methanone

C28H39F3N4O — CID 110122928

IUPAC(4-tert-butylpiperidin-1-yl)-[(2S,5R)-4-(1-tert-butylpyrazol-3-yl)-5-[3-(trifluoromethyl)phenyl]pyrrolidin-2-yl]methanone
SMILESCC(C)(C)C1CCN(C(=O)[C@@H]2CC(c3ccn(C(C)(C)C)n3)[C@H](c3cccc(C(F)(F)F)c3)N2)CC1
InChIInChI=1S/C28H39F3N4O/c1-26(2,3)19-10-13-34(14-11-19)25(36)23-17-21(22-12-15-35(33-22)27(4,5)6)24(32-23)18-8-7-9-20(16-18)28(29,30)31/h7-9,12,15-16,19,21,23-24,32H,10-11,13-14,17H2,1-6H3/t21?,23-,24-/m0/s1
InChIKeyJNHMPBGNVZNVHC-BCXZNTRWSA-N
MW504.64 g/mol
LogP6.13
Rot. Bonds3

About (4-tert-butylpiperidin-1-yl)-[(2S,5R)-4-(1-tert-butylpyrazol-3-yl)-5-[3-(trifluoromethyl)phenyl]pyrrolidin-2-yl]methanone

(4-tert-butylpiperidin-1-yl)-[(2S,5R)-4-(1-tert-butylpyrazol-3-yl)-5-[3-(trifluoromethyl)phenyl]pyrrolidin-2-yl]methanone (PubChem CID 110122928) has the molecular formula C28H39F3N4O and a molecular weight of 504.64 g/mol. Its IUPAC name is (4-tert-butylpiperidin-1-yl)-[(2S,5R)-4-(1-tert-butylpyrazol-3-yl)-5-[3-(trifluoromethyl)phenyl]pyrrolidin-2-yl]methanone.

Molecular Properties

Compound Name(4-tert-butylpiperidin-1-yl)-[(2S,5R)-4-(1-tert-butylpyrazol-3-yl)-5-[3-(trifluoromethyl)phenyl]pyrrolidin-2-yl]methanone
PubChem CID110122928
Molecular FormulaC28H39F3N4O
Molecular Weight504.64 g/mol
Exact Mass504.31
IUPAC Name(4-tert-butylpiperidin-1-yl)-[(2S,5R)-4-(1-tert-butylpyrazol-3-yl)-5-[3-(trifluoromethyl)phenyl]pyrrolidin-2-yl]methanone
SMILESCC(C)(C)C1CCN(C(=O)[C@@H]2CC(c3ccn(C(C)(C)C)n3)[C@H](c3cccc(C(F)(F)F)c3)N2)CC1
InChIInChI=1S/C28H39F3N4O/c1-26(2,3)19-10-13-34(14-11-19)25(36)23-17-21(22-12-15-35(33-22)27(4,5)6)24(32-23)18-8-7-9-20(16-18)28(29,30)31/h7-9,12,15-16,19,21,23-24,32H,10-11,13-14,17H2,1-6H3/t21?,23-,24-/m0/s1
InChIKeyJNHMPBGNVZNVHC-BCXZNTRWSA-N
XLogP6.13
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.64
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-tert-butylpiperidin-1-yl)-[(2S,5R)-4-(1-tert-butylpyrazol-3-yl)-5-[3-(trifluoromethyl)phenyl]pyrrolidin-2-yl]methanone?
The IUPAC name of (4-tert-butylpiperidin-1-yl)-[(2S,5R)-4-(1-tert-butylpyrazol-3-yl)-5-[3-(trifluoromethyl)phenyl]pyrrolidin-2-yl]methanone (CID 110122928) is (4-tert-butylpiperidin-1-yl)-[(2S,5R)-4-(1-tert-butylpyrazol-3-yl)-5-[3-(trifluoromethyl)phenyl]pyrrolidin-2-yl]methanone.
What is the SMILES notation for (4-tert-butylpiperidin-1-yl)-[(2S,5R)-4-(1-tert-butylpyrazol-3-yl)-5-[3-(trifluoromethyl)phenyl]pyrrolidin-2-yl]methanone?
The canonical SMILES for (4-tert-butylpiperidin-1-yl)-[(2S,5R)-4-(1-tert-butylpyrazol-3-yl)-5-[3-(trifluoromethyl)phenyl]pyrrolidin-2-yl]methanone is CC(C)(C)C1CCN(C(=O)[C@@H]2CC(c3ccn(C(C)(C)C)n3)[C@H](c3cccc(C(F)(F)F)c3)N2)CC1.
What is the InChIKey of (4-tert-butylpiperidin-1-yl)-[(2S,5R)-4-(1-tert-butylpyrazol-3-yl)-5-[3-(trifluoromethyl)phenyl]pyrrolidin-2-yl]methanone?
The InChIKey is JNHMPBGNVZNVHC-BCXZNTRWSA-N. The full InChI is InChI=1S/C28H39F3N4O/c1-26(2,3)19-10-13-34(14-11-19)25(36)23-17-21(22-12-15-35(33-22)27(4,5)6)24(32-23)18-8-7-9-20(16-18)28(29,30)31/h7-9,12,15-16,19,21,23-24,32H,10-11,13-14,17H2,1-6H3/t21?,23-,24-/m0/s1.
What are the key properties of (4-tert-butylpiperidin-1-yl)-[(2S,5R)-4-(1-tert-butylpyrazol-3-yl)-5-[3-(trifluoromethyl)phenyl]pyrrolidin-2-yl]methanone?
(4-tert-butylpiperidin-1-yl)-[(2S,5R)-4-(1-tert-butylpyrazol-3-yl)-5-[3-(trifluoromethyl)phenyl]pyrrolidin-2-yl]methanone has a molecular weight of 504.64 g/mol, XLogP of 6.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylpiperidin-1-yl)-[(2S,5R)-4-(1-tert-butylpyrazol-3-yl)-5-[3-(trifluoromethyl)phenyl]pyrrolidin-2-yl]methanone is sourced from PubChem (CID 110122928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).