[(3R)-1-tert-butyl-3-fluoropyrrolidin-3-yl]-[4-[2-[4-(dimethylamino)piperidin-1-yl]-4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone

C28H42F4N4O — CID 130195879

IUPAC[(3R)-1-tert-butyl-3-fluoropyrrolidin-3-yl]-[4-[2-[4-(dimethylamino)piperidin-1-yl]-4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
SMILESCN(C)C1CCN(c2cc(C(F)(F)F)ccc2C2CCN(C(=O)[C@@]3(F)CCN(C(C)(C)C)C3)CC2)CC1
InChIInChI=1S/C28H42F4N4O/c1-26(2,3)36-17-12-27(29,19-36)25(37)35-13-8-20(9-14-35)23-7-6-21(28(30,31)32)18-24(23)34-15-10-22(11-16-34)33(4)5/h6-7,18,20,22H,8-17,19H2,1-5H3/t27-/m1/s1
InChIKeyMXAVEKMAUPTOLK-HHHXNRCGSA-N
MW526.66 g/mol
LogP5.15
Rot. Bonds4

About [(3R)-1-tert-butyl-3-fluoropyrrolidin-3-yl]-[4-[2-[4-(dimethylamino)piperidin-1-yl]-4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone

[(3R)-1-tert-butyl-3-fluoropyrrolidin-3-yl]-[4-[2-[4-(dimethylamino)piperidin-1-yl]-4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone (PubChem CID 130195879) has the molecular formula C28H42F4N4O and a molecular weight of 526.66 g/mol. Its IUPAC name is [(3R)-1-tert-butyl-3-fluoropyrrolidin-3-yl]-[4-[2-[4-(dimethylamino)piperidin-1-yl]-4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[(3R)-1-tert-butyl-3-fluoropyrrolidin-3-yl]-[4-[2-[4-(dimethylamino)piperidin-1-yl]-4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
PubChem CID130195879
Molecular FormulaC28H42F4N4O
Molecular Weight526.66 g/mol
Exact Mass526.33
IUPAC Name[(3R)-1-tert-butyl-3-fluoropyrrolidin-3-yl]-[4-[2-[4-(dimethylamino)piperidin-1-yl]-4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
SMILESCN(C)C1CCN(c2cc(C(F)(F)F)ccc2C2CCN(C(=O)[C@@]3(F)CCN(C(C)(C)C)C3)CC2)CC1
InChIInChI=1S/C28H42F4N4O/c1-26(2,3)36-17-12-27(29,19-36)25(37)35-13-8-20(9-14-35)23-7-6-21(28(30,31)32)18-24(23)34-15-10-22(11-16-34)33(4)5/h6-7,18,20,22H,8-17,19H2,1-5H3/t27-/m1/s1
InChIKeyMXAVEKMAUPTOLK-HHHXNRCGSA-N
XLogP5.15
TPSA30.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.66
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-[1-[(3R)-1-tert-butyl-3-fluoropyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]-N,N-dimethylpyrrolidine-3-carboxamide
CID 130195636
1-[2-[1-[(3R)-1-tert-butyl-3-fluoropyrrolidine-3-carbonyl]azetidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
CID 130195478
1-[2-[1-[(3R)-1-tert-butyl-3-fluoropyrrolidine-3-carbonyl]piperidin-4-yl]-5-propan-2-ylphenyl]piperidine-4-carboxylic acid
CID 130195500
1-[2-[1-[(3R,4R)-1-tert-butyl-3-fluoro-4-(4-propan-2-ylphenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
CID 130187034
1-[2-[1-[(3R,4R)-1-tert-butyl-4-(4-ethoxyphenyl)-3-fluoropyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
CID 126749262
(1-tert-butylpyrrolidin-3-yl)-[4-[2-(4-sulfanylpiperazin-1-yl)-4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 144968407
ethyl 1-[2-[1-[(3R,4R)-1-tert-butyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate
CID 118550895
tert-butyl 4-[2-(3-ethylperoxycarbonylpyrrolidin-1-yl)-4-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 130187221
1-[2-[1-[(3S)-1-(1-hydroxy-2-methylpropan-2-yl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
CID 144968486
tert-butyl 4-[2-hydroxy-4-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 118550893
1-[2-[1-[(4R)-1-[1-(dimethylamino)-2-methyl-1-oxopropan-2-yl]-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
CID 144968532
1-[2-[(3S,4R)-1-[(3R)-1-(2,3-dihydro-1H-inden-2-yl)-3-fluoropyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
CID 130195458

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-tert-butyl-3-fluoropyrrolidin-3-yl]-[4-[2-[4-(dimethylamino)piperidin-1-yl]-4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone?
The IUPAC name of [(3R)-1-tert-butyl-3-fluoropyrrolidin-3-yl]-[4-[2-[4-(dimethylamino)piperidin-1-yl]-4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone (CID 130195879) is [(3R)-1-tert-butyl-3-fluoropyrrolidin-3-yl]-[4-[2-[4-(dimethylamino)piperidin-1-yl]-4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone.
What is the SMILES notation for [(3R)-1-tert-butyl-3-fluoropyrrolidin-3-yl]-[4-[2-[4-(dimethylamino)piperidin-1-yl]-4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone?
The canonical SMILES for [(3R)-1-tert-butyl-3-fluoropyrrolidin-3-yl]-[4-[2-[4-(dimethylamino)piperidin-1-yl]-4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone is CN(C)C1CCN(c2cc(C(F)(F)F)ccc2C2CCN(C(=O)[C@@]3(F)CCN(C(C)(C)C)C3)CC2)CC1.
What is the InChIKey of [(3R)-1-tert-butyl-3-fluoropyrrolidin-3-yl]-[4-[2-[4-(dimethylamino)piperidin-1-yl]-4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone?
The InChIKey is MXAVEKMAUPTOLK-HHHXNRCGSA-N. The full InChI is InChI=1S/C28H42F4N4O/c1-26(2,3)36-17-12-27(29,19-36)25(37)35-13-8-20(9-14-35)23-7-6-21(28(30,31)32)18-24(23)34-15-10-22(11-16-34)33(4)5/h6-7,18,20,22H,8-17,19H2,1-5H3/t27-/m1/s1.
What are the key properties of [(3R)-1-tert-butyl-3-fluoropyrrolidin-3-yl]-[4-[2-[4-(dimethylamino)piperidin-1-yl]-4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone?
[(3R)-1-tert-butyl-3-fluoropyrrolidin-3-yl]-[4-[2-[4-(dimethylamino)piperidin-1-yl]-4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone has a molecular weight of 526.66 g/mol, XLogP of 5.15, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-tert-butyl-3-fluoropyrrolidin-3-yl]-[4-[2-[4-(dimethylamino)piperidin-1-yl]-4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone is sourced from PubChem (CID 130195879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).