N-[(2S)-4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]piperidine-2-carboxamide

C22H35ClFN3O4 — CID 147779172

IUPACN-[(2S)-4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]piperidine-2-carboxamide
SMILESO=C(COC1CCC(Cl)C(F)C1)NC12CCC(NC(=O)C3CCCCN3)(CC1)[C@@H](O)C2
InChIInChI=1S/C22H35ClFN3O4/c23-15-5-4-14(11-16(15)24)31-13-19(29)26-21-6-8-22(9-7-21,18(28)12-21)27-20(30)17-3-1-2-10-25-17/h14-18,25,28H,1-13H2,(H,26,29)(H,27,30)/t14?,15?,16?,17?,18-,21?,22?/m0/s1
InChIKeyCWTQLUBUURGVOW-CXJCAFDZSA-N
MW459.99 g/mol
LogP1.69
Rot. Bonds6

About N-[(2S)-4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]piperidine-2-carboxamide

N-[(2S)-4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]piperidine-2-carboxamide (PubChem CID 147779172) has the molecular formula C22H35ClFN3O4 and a molecular weight of 459.99 g/mol. Its IUPAC name is N-[(2S)-4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]piperidine-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]piperidine-2-carboxamide
PubChem CID147779172
Molecular FormulaC22H35ClFN3O4
Molecular Weight459.99 g/mol
Exact Mass459.23
IUPAC NameN-[(2S)-4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]piperidine-2-carboxamide
SMILESO=C(COC1CCC(Cl)C(F)C1)NC12CCC(NC(=O)C3CCCCN3)(CC1)[C@@H](O)C2
InChIInChI=1S/C22H35ClFN3O4/c23-15-5-4-14(11-16(15)24)31-13-19(29)26-21-6-8-22(9-7-21,18(28)12-21)27-20(30)17-3-1-2-10-25-17/h14-18,25,28H,1-13H2,(H,26,29)(H,27,30)/t14?,15?,16?,17?,18-,21?,22?/m0/s1
InChIKeyCWTQLUBUURGVOW-CXJCAFDZSA-N
XLogP1.69
TPSA99.69 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.99
LogP ≤ 51.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-[4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxaline-2-carboxamide
CID 155633916
N-[4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-5-methylpiperazine-2-carboxamide
CID 155633947
2-(4-chloro-3-fluorocyclohexyl)oxy-N-[(3S)-4-[[2-(3-chloro-4-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]acetamide
CID 155640720
N-[(3S)-4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-5-(hydroxymethyl)piperidine-2-carboxamide
CID 148795706
N-[(2S)-4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-6-fluoro-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxaline-2-carboxamide
CID 147611675
N-[4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-6-(trifluoromethyl)piperidine-3-carboxamide
CID 155633858
2-(4-chloro-3-fluorocyclohexyl)oxy-N-[(1R,3S,4S)-4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.1]heptanyl]acetamide
CID 155640689
N-[4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-4-imidazolidin-1-ylpiperidine-2-carboxamide
CID 155633893
N-[4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-6-morpholin-4-ylpiperidine-2-carboxamide
CID 153250879
N-[4-[(4-chlorocyclohexyl)methoxy]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-2-(4-chloro-3-fluorocyclohexyl)oxyacetamide
CID 155640675
N-[(3S)-4-[[2-(3-chloro-4-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-3-methyl-1,2-oxazolidine-5-carboxamide
CID 155633928
2-(4-chloro-3-fluorocyclohexyl)oxy-N-[(2S)-4-[5-(4-chloro-3-fluorocyclohexyl)pyrazolidin-1-yl]-2-hydroxy-1-bicyclo[2.2.2]octanyl]acetamide
CID 162453936

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]piperidine-2-carboxamide?
The IUPAC name of N-[(2S)-4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]piperidine-2-carboxamide (CID 147779172) is N-[(2S)-4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]piperidine-2-carboxamide.
What is the SMILES notation for N-[(2S)-4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]piperidine-2-carboxamide?
The canonical SMILES for N-[(2S)-4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]piperidine-2-carboxamide is O=C(COC1CCC(Cl)C(F)C1)NC12CCC(NC(=O)C3CCCCN3)(CC1)[C@@H](O)C2.
What is the InChIKey of N-[(2S)-4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]piperidine-2-carboxamide?
The InChIKey is CWTQLUBUURGVOW-CXJCAFDZSA-N. The full InChI is InChI=1S/C22H35ClFN3O4/c23-15-5-4-14(11-16(15)24)31-13-19(29)26-21-6-8-22(9-7-21,18(28)12-21)27-20(30)17-3-1-2-10-25-17/h14-18,25,28H,1-13H2,(H,26,29)(H,27,30)/t14?,15?,16?,17?,18-,21?,22?/m0/s1.
What are the key properties of N-[(2S)-4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]piperidine-2-carboxamide?
N-[(2S)-4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]piperidine-2-carboxamide has a molecular weight of 459.99 g/mol, XLogP of 1.69, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]piperidine-2-carboxamide is sourced from PubChem (CID 147779172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).