2-[(R)-[(3R)-1-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidin-3-yl]-(2,3-difluorophenyl)methoxy]-N-propylacetamide

C27H43F2N3O2 — CID 68710844

IUPAC2-[(R)-[(3R)-1-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidin-3-yl]-(2,3-difluorophenyl)methoxy]-N-propylacetamide
SMILESCCCNC(=O)CO[C@@H](c1cccc(F)c1F)[C@@H]1CCCN([C@H](CNC)CC2CCCCC2)C1
InChIInChI=1S/C27H43F2N3O2/c1-3-14-31-25(33)19-34-27(23-12-7-13-24(28)26(23)29)21-11-8-15-32(18-21)22(17-30-2)16-20-9-5-4-6-10-20/h7,12-13,20-22,27,30H,3-6,8-11,14-19H2,1-2H3,(H,31,33)/t21-,22+,27-/m1/s1
InChIKeyCEYVAIQRNYGQIG-UMTXDNHDSA-N
MW479.66 g/mol
LogP4.82
Rot. Bonds12

About 2-[(R)-[(3R)-1-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidin-3-yl]-(2,3-difluorophenyl)methoxy]-N-propylacetamide

2-[(R)-[(3R)-1-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidin-3-yl]-(2,3-difluorophenyl)methoxy]-N-propylacetamide (PubChem CID 68710844) has the molecular formula C27H43F2N3O2 and a molecular weight of 479.66 g/mol. Its IUPAC name is 2-[(R)-[(3R)-1-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidin-3-yl]-(2,3-difluorophenyl)methoxy]-N-propylacetamide.

Molecular Properties

Compound Name2-[(R)-[(3R)-1-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidin-3-yl]-(2,3-difluorophenyl)methoxy]-N-propylacetamide
PubChem CID68710844
Molecular FormulaC27H43F2N3O2
Molecular Weight479.66 g/mol
Exact Mass479.33
IUPAC Name2-[(R)-[(3R)-1-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidin-3-yl]-(2,3-difluorophenyl)methoxy]-N-propylacetamide
SMILESCCCNC(=O)CO[C@@H](c1cccc(F)c1F)[C@@H]1CCCN([C@H](CNC)CC2CCCCC2)C1
InChIInChI=1S/C27H43F2N3O2/c1-3-14-31-25(33)19-34-27(23-12-7-13-24(28)26(23)29)21-11-8-15-32(18-21)22(17-30-2)16-20-9-5-4-6-10-20/h7,12-13,20-22,27,30H,3-6,8-11,14-19H2,1-2H3,(H,31,33)/t21-,22+,27-/m1/s1
InChIKeyCEYVAIQRNYGQIG-UMTXDNHDSA-N
XLogP4.82
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.66
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl N-[2-[(R)-[(3R)-1-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]-(2,3-difluorophenyl)methoxy]ethyl]carbamate
CID 16717890
2-[(3-chlorophenyl)-[1-[1-(methylamino)-3-(oxepan-3-yl)propan-2-yl]piperidin-3-yl]methoxy]-N-ethylacetamide
CID 68706968
3-[(3-chlorophenyl)-[2-oxo-2-(propylamino)ethoxy]methyl]-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide
CID 68716016
2-[(3R)-3-[(R)-(3-chloro-2-fluorophenyl)-(3-ethoxypropoxy)methyl]piperidin-1-yl]-3-(4,4-difluorocyclohexyl)-N-methylpropan-1-amine
CID 68711616
(3S)-3-[(R)-(3-chloro-2-fluorophenyl)-[3-(ethylamino)-3-oxopropoxy]methyl]-N-[(2R)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide
CID 123899521
3-[(2,3-difluorophenyl)-(2-ethoxy-2-oxoethoxy)methyl]piperidine-1-carboxylic acid
CID 69264057
methyl N-[2-[(R)-(2,3-difluorophenyl)-[(3R)-1-[[(2S)-1-(methylamino)-3-(oxan-4-yl)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate
CID 59201554
tert-butyl 3-[(R)-2-aminoethoxy-(2,3-difluorophenyl)methyl]piperidine-1-carboxylate
CID 68715328
tert-butyl (3R)-3-[(2,3-difluorophenyl)-(2-hydroxyethoxy)methyl]piperidine-1-carboxylate
CID 59201577
methyl N-[2-[(R)-[(3R)-1-[(2-amino-3-cyclohexylpropyl)carbamoyl]piperidin-3-yl]-(3-chloro-2-fluorophenyl)methoxy]ethyl]carbamate
CID 59201380
(3R)-3-[(R)-(3-chlorophenyl)-[3-oxo-3-(propylamino)propoxy]methyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide
CID 59201547
(3R)-3-[(R)-(3-chlorophenyl)-[2-(2-methoxyethylamino)-2-oxoethoxy]methyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide
CID 59201678

Frequently Asked Questions

What is the IUPAC name of 2-[(R)-[(3R)-1-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidin-3-yl]-(2,3-difluorophenyl)methoxy]-N-propylacetamide?
The IUPAC name of 2-[(R)-[(3R)-1-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidin-3-yl]-(2,3-difluorophenyl)methoxy]-N-propylacetamide (CID 68710844) is 2-[(R)-[(3R)-1-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidin-3-yl]-(2,3-difluorophenyl)methoxy]-N-propylacetamide.
What is the SMILES notation for 2-[(R)-[(3R)-1-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidin-3-yl]-(2,3-difluorophenyl)methoxy]-N-propylacetamide?
The canonical SMILES for 2-[(R)-[(3R)-1-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidin-3-yl]-(2,3-difluorophenyl)methoxy]-N-propylacetamide is CCCNC(=O)CO[C@@H](c1cccc(F)c1F)[C@@H]1CCCN([C@H](CNC)CC2CCCCC2)C1.
What is the InChIKey of 2-[(R)-[(3R)-1-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidin-3-yl]-(2,3-difluorophenyl)methoxy]-N-propylacetamide?
The InChIKey is CEYVAIQRNYGQIG-UMTXDNHDSA-N. The full InChI is InChI=1S/C27H43F2N3O2/c1-3-14-31-25(33)19-34-27(23-12-7-13-24(28)26(23)29)21-11-8-15-32(18-21)22(17-30-2)16-20-9-5-4-6-10-20/h7,12-13,20-22,27,30H,3-6,8-11,14-19H2,1-2H3,(H,31,33)/t21-,22+,27-/m1/s1.
What are the key properties of 2-[(R)-[(3R)-1-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidin-3-yl]-(2,3-difluorophenyl)methoxy]-N-propylacetamide?
2-[(R)-[(3R)-1-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidin-3-yl]-(2,3-difluorophenyl)methoxy]-N-propylacetamide has a molecular weight of 479.66 g/mol, XLogP of 4.82, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(R)-[(3R)-1-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidin-3-yl]-(2,3-difluorophenyl)methoxy]-N-propylacetamide is sourced from PubChem (CID 68710844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).