(2S,4R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-(2-piperidin-2-ylethyl)bicyclo[3.1.1]heptane-2-carboxamide

C23H31ClFN3O3 — CID 167013014

IUPAC(2S,4R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-(2-piperidin-2-ylethyl)bicyclo[3.1.1]heptane-2-carboxamide
SMILESO=C(COc1ccc(Cl)c(F)c1)N[C@@H]1C[C@H](C(=O)NCCC2CCCCN2)C2CC1C2
InChIInChI=1S/C23H31ClFN3O3/c24-19-5-4-17(11-20(19)25)31-13-22(29)28-21-12-18(14-9-15(21)10-14)23(30)27-8-6-16-3-1-2-7-26-16/h4-5,11,14-16,18,21,26H,1-3,6-10,12-13H2,(H,27,30)(H,28,29)/t14?,15?,16?,18-,21+/m0/s1
InChIKeyFQRJXYVSXCQHRF-NZXDIKEKSA-N
MW451.97 g/mol
LogP3.04
Rot. Bonds8

About (2S,4R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-(2-piperidin-2-ylethyl)bicyclo[3.1.1]heptane-2-carboxamide

(2S,4R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-(2-piperidin-2-ylethyl)bicyclo[3.1.1]heptane-2-carboxamide (PubChem CID 167013014) has the molecular formula C23H31ClFN3O3 and a molecular weight of 451.97 g/mol. Its IUPAC name is (2S,4R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-(2-piperidin-2-ylethyl)bicyclo[3.1.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-(2-piperidin-2-ylethyl)bicyclo[3.1.1]heptane-2-carboxamide
PubChem CID167013014
Molecular FormulaC23H31ClFN3O3
Molecular Weight451.97 g/mol
Exact Mass451.20
IUPAC Name(2S,4R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-(2-piperidin-2-ylethyl)bicyclo[3.1.1]heptane-2-carboxamide
SMILESO=C(COc1ccc(Cl)c(F)c1)N[C@@H]1C[C@H](C(=O)NCCC2CCCCN2)C2CC1C2
InChIInChI=1S/C23H31ClFN3O3/c24-19-5-4-17(11-20(19)25)31-13-22(29)28-21-12-18(14-9-15(21)10-14)23(30)27-8-6-16-3-1-2-7-26-16/h4-5,11,14-16,18,21,26H,1-3,6-10,12-13H2,(H,27,30)(H,28,29)/t14?,15?,16?,18-,21+/m0/s1
InChIKeyFQRJXYVSXCQHRF-NZXDIKEKSA-N
XLogP3.04
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.97
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,4R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-(2-imidazolidin-4-ylethyl)bicyclo[3.1.1]heptane-2-carboxamide
CID 167013037
(2R,4S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(5-methyl-1,3-thiazolidin-2-yl)methyl]bicyclo[3.1.1]heptane-2-carboxamide
CID 167012292
(2R,4S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(4-cyclohexyl-2-methylpyrazolidin-3-yl)methyl]bicyclo[3.1.1]heptane-2-carboxamide
CID 167012522
4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(4-cycloheptyl-5-methyl-1,3-oxazolidin-2-yl)methyl]bicyclo[3.1.1]heptane-2-carboxamide
CID 167013039
(2R,4S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(4-propan-2-ylphenyl)methyl]bicyclo[3.1.1]heptane-2-carboxamide
CID 167012494
N-[(2R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[3.1.1]heptanyl]-2,4-dimethyl-1,3-diazinane-5-carboxamide
CID 138626718
2-(4-chlorophenoxy)-N-(2-pyrrolidin-2-ylethyl)acetamide
CID 114793844
N-[(4S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[3.1.1]heptanyl]-4-cycloheptyl-3-ethyl-1,2-oxazolidine-5-carboxamide
CID 138627078
N-[(2R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[3.1.1]heptanyl]-1-cyclopropyl-2,5-dimethylpyrrolidine-3-carboxamide
CID 138626825
2-(4-chloro-3-fluorophenoxy)-N-[(2R,4S)-4-[(7-chloro-1,2,3,4-tetrahydroquinolin-4-yl)amino]-2-bicyclo[3.1.1]heptanyl]acetamide
CID 138626564
[(1S,2R,4S,5R)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-7-oxabicyclo[2.2.1]heptan-2-yl]carbamic acid
CID 155257001
2-(3-chlorophenoxy)-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]acetamide
CID 104955083

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-(2-piperidin-2-ylethyl)bicyclo[3.1.1]heptane-2-carboxamide?
The IUPAC name of (2S,4R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-(2-piperidin-2-ylethyl)bicyclo[3.1.1]heptane-2-carboxamide (CID 167013014) is (2S,4R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-(2-piperidin-2-ylethyl)bicyclo[3.1.1]heptane-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-(2-piperidin-2-ylethyl)bicyclo[3.1.1]heptane-2-carboxamide?
The canonical SMILES for (2S,4R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-(2-piperidin-2-ylethyl)bicyclo[3.1.1]heptane-2-carboxamide is O=C(COc1ccc(Cl)c(F)c1)N[C@@H]1C[C@H](C(=O)NCCC2CCCCN2)C2CC1C2.
What is the InChIKey of (2S,4R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-(2-piperidin-2-ylethyl)bicyclo[3.1.1]heptane-2-carboxamide?
The InChIKey is FQRJXYVSXCQHRF-NZXDIKEKSA-N. The full InChI is InChI=1S/C23H31ClFN3O3/c24-19-5-4-17(11-20(19)25)31-13-22(29)28-21-12-18(14-9-15(21)10-14)23(30)27-8-6-16-3-1-2-7-26-16/h4-5,11,14-16,18,21,26H,1-3,6-10,12-13H2,(H,27,30)(H,28,29)/t14?,15?,16?,18-,21+/m0/s1.
What are the key properties of (2S,4R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-(2-piperidin-2-ylethyl)bicyclo[3.1.1]heptane-2-carboxamide?
(2S,4R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-(2-piperidin-2-ylethyl)bicyclo[3.1.1]heptane-2-carboxamide has a molecular weight of 451.97 g/mol, XLogP of 3.04, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-(2-piperidin-2-ylethyl)bicyclo[3.1.1]heptane-2-carboxamide is sourced from PubChem (CID 167013014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).