1-[4-[6-[[1-[[1-(trifluoromethyl)cyclohexyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]benzoyl]pyrrolidine-2-carboxamide

C31H39F3N4O3 — CID 90018921

IUPAC1-[4-[6-[[1-[[1-(trifluoromethyl)cyclohexyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]benzoyl]pyrrolidine-2-carboxamide
SMILESNC(=O)C1CCCN1C(=O)c1ccc(-c2ccc(OCC3CCN(CC4(C(F)(F)F)CCCCC4)CC3)nc2)cc1
InChIInChI=1S/C31H39F3N4O3/c32-31(33,34)30(14-2-1-3-15-30)21-37-17-12-22(13-18-37)20-41-27-11-10-25(19-36-27)23-6-8-24(9-7-23)29(40)38-16-4-5-26(38)28(35)39/h6-11,19,22,26H,1-5,12-18,20-21H2,(H2,35,39)
InChIKeyGJYHBCHMYZCGOJ-UHFFFAOYSA-N
MW572.67 g/mol
LogP5.44
Rot. Bonds8

About 1-[4-[6-[[1-[[1-(trifluoromethyl)cyclohexyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]benzoyl]pyrrolidine-2-carboxamide

1-[4-[6-[[1-[[1-(trifluoromethyl)cyclohexyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]benzoyl]pyrrolidine-2-carboxamide (PubChem CID 90018921) has the molecular formula C31H39F3N4O3 and a molecular weight of 572.67 g/mol. Its IUPAC name is 1-[4-[6-[[1-[[1-(trifluoromethyl)cyclohexyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]benzoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[4-[6-[[1-[[1-(trifluoromethyl)cyclohexyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]benzoyl]pyrrolidine-2-carboxamide
PubChem CID90018921
Molecular FormulaC31H39F3N4O3
Molecular Weight572.67 g/mol
Exact Mass572.30
IUPAC Name1-[4-[6-[[1-[[1-(trifluoromethyl)cyclohexyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]benzoyl]pyrrolidine-2-carboxamide
SMILESNC(=O)C1CCCN1C(=O)c1ccc(-c2ccc(OCC3CCN(CC4(C(F)(F)F)CCCCC4)CC3)nc2)cc1
InChIInChI=1S/C31H39F3N4O3/c32-31(33,34)30(14-2-1-3-15-30)21-37-17-12-22(13-18-37)20-41-27-11-10-25(19-36-27)23-6-8-24(9-7-23)29(40)38-16-4-5-26(38)28(35)39/h6-11,19,22,26H,1-5,12-18,20-21H2,(H2,35,39)
InChIKeyGJYHBCHMYZCGOJ-UHFFFAOYSA-N
XLogP5.44
TPSA88.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.67
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[6-[[1-[[1-(trifluoromethyl)cyclopentyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]benzoyl]pyrrolidine-2-carboxamide
CID 90017310
(2S)-1-[2-fluoro-4-[6-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]benzoyl]pyrrolidine-2-carboxamide
CID 90017440
pyrrolidin-1-yl-[4-[6-[[1-[[1-(trifluoromethyl)cyclopentyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]phenyl]methanone
CID 146229160
[(3S)-3-hydroxypyrrolidin-1-yl]-[4-[6-[[1-[[1-(trifluoromethyl)cyclohexyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]phenyl]methanone
CID 90017622
pyrrolidin-1-yl-[4-[6-[[1-[[1-(trifluoromethyl)cyclopropyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]phenyl]methanone
CID 72699662
4-[6-[[1-[[1-(trifluoromethyl)cyclopropyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]benzoic acid
CID 90017570
[(3S)-3-hydroxypiperidin-1-yl]-[4-[6-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]phenyl]methanone
CID 90017566
(3-hydroxypiperidin-1-yl)-[4-[6-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]phenyl]methanone
CID 90017000
1-[2-methyl-4-[6-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]benzoyl]pyrrolidine-2-carboxylic acid
CID 118110029
(2S)-1-[5-[3-fluoro-4-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]phenyl]pyridine-2-carbonyl]pyrrolidine-2-carboxamide
CID 90017859
[4-[6-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]phenyl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 90017933
(2S)-1-[3-fluoro-4-[6-[[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]methoxy]-3-pyridinyl]benzoyl]pyrrolidine-2-carboxamide
CID 118147875

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-[[1-[[1-(trifluoromethyl)cyclohexyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]benzoyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-[4-[6-[[1-[[1-(trifluoromethyl)cyclohexyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]benzoyl]pyrrolidine-2-carboxamide (CID 90018921) is 1-[4-[6-[[1-[[1-(trifluoromethyl)cyclohexyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]benzoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[4-[6-[[1-[[1-(trifluoromethyl)cyclohexyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]benzoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[4-[6-[[1-[[1-(trifluoromethyl)cyclohexyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]benzoyl]pyrrolidine-2-carboxamide is NC(=O)C1CCCN1C(=O)c1ccc(-c2ccc(OCC3CCN(CC4(C(F)(F)F)CCCCC4)CC3)nc2)cc1.
What is the InChIKey of 1-[4-[6-[[1-[[1-(trifluoromethyl)cyclohexyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]benzoyl]pyrrolidine-2-carboxamide?
The InChIKey is GJYHBCHMYZCGOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39F3N4O3/c32-31(33,34)30(14-2-1-3-15-30)21-37-17-12-22(13-18-37)20-41-27-11-10-25(19-36-27)23-6-8-24(9-7-23)29(40)38-16-4-5-26(38)28(35)39/h6-11,19,22,26H,1-5,12-18,20-21H2,(H2,35,39).
What are the key properties of 1-[4-[6-[[1-[[1-(trifluoromethyl)cyclohexyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]benzoyl]pyrrolidine-2-carboxamide?
1-[4-[6-[[1-[[1-(trifluoromethyl)cyclohexyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]benzoyl]pyrrolidine-2-carboxamide has a molecular weight of 572.67 g/mol, XLogP of 5.44, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-[[1-[[1-(trifluoromethyl)cyclohexyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]benzoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 90018921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).