tert-butyl 4-[[4-[4-[(2R)-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]amino]piperidine-1-carboxylate

C29H40F3N3O3 — CID 137472260

IUPACtert-butyl 4-[[4-[4-[(2R)-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]amino]piperidine-1-carboxylate
SMILESCC(C)C[C@@H](C)COc1ccc(-c2ccnc(NC3CCN(C(=O)OC(C)(C)C)CC3)c2)cc1C(F)(F)F
InChIInChI=1S/C29H40F3N3O3/c1-19(2)15-20(3)18-37-25-8-7-21(16-24(25)29(30,31)32)22-9-12-33-26(17-22)34-23-10-13-35(14-11-23)27(36)38-28(4,5)6/h7-9,12,16-17,19-20,23H,10-11,13-15,18H2,1-6H3,(H,33,34)/t20-/m1/s1
InChIKeyDLGJKXLTEKTABG-HXUWFJFHSA-N
MW535.65 g/mol
LogP7.64
Rot. Bonds8

About tert-butyl 4-[[4-[4-[(2R)-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]amino]piperidine-1-carboxylate

tert-butyl 4-[[4-[4-[(2R)-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]amino]piperidine-1-carboxylate (PubChem CID 137472260) has the molecular formula C29H40F3N3O3 and a molecular weight of 535.65 g/mol. Its IUPAC name is tert-butyl 4-[[4-[4-[(2R)-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-[4-[(2R)-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]amino]piperidine-1-carboxylate
PubChem CID137472260
Molecular FormulaC29H40F3N3O3
Molecular Weight535.65 g/mol
Exact Mass535.30
IUPAC Nametert-butyl 4-[[4-[4-[(2R)-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]amino]piperidine-1-carboxylate
SMILESCC(C)C[C@@H](C)COc1ccc(-c2ccnc(NC3CCN(C(=O)OC(C)(C)C)CC3)c2)cc1C(F)(F)F
InChIInChI=1S/C29H40F3N3O3/c1-19(2)15-20(3)18-37-25-8-7-21(16-24(25)29(30,31)32)22-9-12-33-26(17-22)34-23-10-13-35(14-11-23)27(36)38-28(4,5)6/h7-9,12,16-17,19-20,23H,10-11,13-15,18H2,1-6H3,(H,33,34)/t20-/m1/s1
InChIKeyDLGJKXLTEKTABG-HXUWFJFHSA-N
XLogP7.64
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.65
LogP ≤ 57.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[[4-[4-[(2R)-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]amino]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

2-cyclopentyl-N-[4-[4-[(2R)-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]acetamide
CID 138506527
tert-butyl 4-[[4-[3-cyano-4-[2,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]phenyl]-2-pyridinyl]amino]piperidine-1-carboxylate
CID 137459500
N-[4-[4-(2,4-dimethylpentoxy)-3-(trifluoromethyl)phenyl]-2-pyridinyl]thiophene-2-carboxamide
CID 146260399
tert-butyl carbamate;2-(2,4-dimethylpentoxy)-5-[2-(oxan-4-ylamino)-4-pyridinyl]benzonitrile
CID 145286318
N-[4-[4-[(2R)-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 138506530
methyl N-[4-[6-(2,4-dimethylpentoxy)-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]carbamate
CID 144939981
tert-butyl 4-[(6-propan-2-ylpyrimidin-4-yl)amino]piperidine-1-carboxylate
CID 126849465
N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]cyclobutanecarboxamide
CID 137459458
tert-butyl 4-[[4-(2-carbamoylanilino)-2-pyridinyl]amino]piperidine-1-carboxylate
CID 117077336
4-[[4-[3-cyano-4-[(2S)-2,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]phenyl]-2-pyridinyl]amino]piperidine-1-carboxylic acid
CID 175161139
[(2S)-2,4-dimethyl-1-[4-[2-(oxan-3-ylamino)-4-pyridinyl]-2-(trifluoromethyl)phenoxy]pentan-2-yl]carbamic acid
CID 137459450
[2,4-dimethyl-1-[4-[2-(oxan-3-ylamino)-4-pyridinyl]-2-(trifluoromethyl)phenoxy]pentan-2-yl]carbamic acid
CID 135284804

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-[4-[(2R)-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-[4-[(2R)-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]amino]piperidine-1-carboxylate (CID 137472260) is tert-butyl 4-[[4-[4-[(2R)-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-[4-[(2R)-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-[4-[(2R)-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]amino]piperidine-1-carboxylate is CC(C)C[C@@H](C)COc1ccc(-c2ccnc(NC3CCN(C(=O)OC(C)(C)C)CC3)c2)cc1C(F)(F)F.
What is the InChIKey of tert-butyl 4-[[4-[4-[(2R)-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]amino]piperidine-1-carboxylate?
The InChIKey is DLGJKXLTEKTABG-HXUWFJFHSA-N. The full InChI is InChI=1S/C29H40F3N3O3/c1-19(2)15-20(3)18-37-25-8-7-21(16-24(25)29(30,31)32)22-9-12-33-26(17-22)34-23-10-13-35(14-11-23)27(36)38-28(4,5)6/h7-9,12,16-17,19-20,23H,10-11,13-15,18H2,1-6H3,(H,33,34)/t20-/m1/s1.
What are the key properties of tert-butyl 4-[[4-[4-[(2R)-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]amino]piperidine-1-carboxylate?
tert-butyl 4-[[4-[4-[(2R)-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]amino]piperidine-1-carboxylate has a molecular weight of 535.65 g/mol, XLogP of 7.64, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-[4-[(2R)-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 137472260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).