(2S)-2-amino-1-[4-[4-[2-(4-fluorophenyl)ethyl]-N-(3-methylbutyl)anilino]piperidin-1-yl]-3-methylpentan-1-one

C30H44FN3O — CID 54493961

IUPAC(2S)-2-amino-1-[4-[4-[2-(4-fluorophenyl)ethyl]-N-(3-methylbutyl)anilino]piperidin-1-yl]-3-methylpentan-1-one
SMILESCCC(C)[C@H](N)C(=O)N1CCC(N(CCC(C)C)c2ccc(CCc3ccc(F)cc3)cc2)CC1
InChIInChI=1S/C30H44FN3O/c1-5-23(4)29(32)30(35)33-19-17-28(18-20-33)34(21-16-22(2)3)27-14-10-25(11-15-27)7-6-24-8-12-26(31)13-9-24/h8-15,22-23,28-29H,5-7,16-21,32H2,1-4H3/t23?,29-/m0/s1
InChIKeyXXTFLEFBLGDJIY-IZCXSWDTSA-N
MW481.70 g/mol
LogP5.83
Rot. Bonds11

About (2S)-2-amino-1-[4-[4-[2-(4-fluorophenyl)ethyl]-N-(3-methylbutyl)anilino]piperidin-1-yl]-3-methylpentan-1-one

(2S)-2-amino-1-[4-[4-[2-(4-fluorophenyl)ethyl]-N-(3-methylbutyl)anilino]piperidin-1-yl]-3-methylpentan-1-one (PubChem CID 54493961) has the molecular formula C30H44FN3O and a molecular weight of 481.70 g/mol. Its IUPAC name is (2S)-2-amino-1-[4-[4-[2-(4-fluorophenyl)ethyl]-N-(3-methylbutyl)anilino]piperidin-1-yl]-3-methylpentan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-1-[4-[4-[2-(4-fluorophenyl)ethyl]-N-(3-methylbutyl)anilino]piperidin-1-yl]-3-methylpentan-1-one
PubChem CID54493961
Molecular FormulaC30H44FN3O
Molecular Weight481.70 g/mol
Exact Mass481.35
IUPAC Name(2S)-2-amino-1-[4-[4-[2-(4-fluorophenyl)ethyl]-N-(3-methylbutyl)anilino]piperidin-1-yl]-3-methylpentan-1-one
SMILESCCC(C)[C@H](N)C(=O)N1CCC(N(CCC(C)C)c2ccc(CCc3ccc(F)cc3)cc2)CC1
InChIInChI=1S/C30H44FN3O/c1-5-23(4)29(32)30(35)33-19-17-28(18-20-33)34(21-16-22(2)3)27-14-10-25(11-15-27)7-6-24-8-12-26(31)13-9-24/h8-15,22-23,28-29H,5-7,16-21,32H2,1-4H3/t23?,29-/m0/s1
InChIKeyXXTFLEFBLGDJIY-IZCXSWDTSA-N
XLogP5.83
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.70
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

2-amino-1-[4-[4-[2-(4-fluorophenyl)ethyl]-N-(3-methylbut-2-enyl)anilino]piperidin-1-yl]-3-methylpentan-1-one
CID 18380549
2-amino-1-[4-[4-[2-(4-chlorophenyl)ethyl]-N-(3-methylbutyl)anilino]piperidin-1-yl]-4-methylpentan-1-one
CID 18380763
2-amino-3-methyl-1-[4-[4-(2-methylpropyl)benzoyl]piperidin-1-yl]pentan-1-one
CID 119734570
[(2S)-1-[4-(N-ethyl-4-fluoroanilino)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid
CID 67530463
(2S,3S)-2-amino-1-[2-(4-fluorophenyl)morpholin-4-yl]-3-methylpentan-1-one
CID 61165503
(2S)-2-amino-1-(4-hydroxy-3-methylpiperidin-1-yl)-3-methylpentan-1-one
CID 104940920
2-amino-1-[4-[(4-methoxyphenyl)methyl]piperidin-1-yl]-3-methylpentan-1-one;hydrochloride
CID 119765862
2-amino-1-[4-(1-hydroxyethyl)piperidin-1-yl]-3-methylpentan-1-one
CID 103810273
1-[3-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-2-hydroxy-3-methylpentan-1-one
CID 136518814
(2S,3S)-2-amino-3-methyl-1-(3-propan-2-ylpyrrolidin-1-yl)pentan-1-one
CID 103833315
4-[(1R)-1-aminoethyl]-N-cyclopropyl-N-(3-methylbutyl)aniline
CID 78935157
2-amino-1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-methylpentan-1-one
CID 103950641

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[4-[4-[2-(4-fluorophenyl)ethyl]-N-(3-methylbutyl)anilino]piperidin-1-yl]-3-methylpentan-1-one?
The IUPAC name of (2S)-2-amino-1-[4-[4-[2-(4-fluorophenyl)ethyl]-N-(3-methylbutyl)anilino]piperidin-1-yl]-3-methylpentan-1-one (CID 54493961) is (2S)-2-amino-1-[4-[4-[2-(4-fluorophenyl)ethyl]-N-(3-methylbutyl)anilino]piperidin-1-yl]-3-methylpentan-1-one.
What is the SMILES notation for (2S)-2-amino-1-[4-[4-[2-(4-fluorophenyl)ethyl]-N-(3-methylbutyl)anilino]piperidin-1-yl]-3-methylpentan-1-one?
The canonical SMILES for (2S)-2-amino-1-[4-[4-[2-(4-fluorophenyl)ethyl]-N-(3-methylbutyl)anilino]piperidin-1-yl]-3-methylpentan-1-one is CCC(C)[C@H](N)C(=O)N1CCC(N(CCC(C)C)c2ccc(CCc3ccc(F)cc3)cc2)CC1.
What is the InChIKey of (2S)-2-amino-1-[4-[4-[2-(4-fluorophenyl)ethyl]-N-(3-methylbutyl)anilino]piperidin-1-yl]-3-methylpentan-1-one?
The InChIKey is XXTFLEFBLGDJIY-IZCXSWDTSA-N. The full InChI is InChI=1S/C30H44FN3O/c1-5-23(4)29(32)30(35)33-19-17-28(18-20-33)34(21-16-22(2)3)27-14-10-25(11-15-27)7-6-24-8-12-26(31)13-9-24/h8-15,22-23,28-29H,5-7,16-21,32H2,1-4H3/t23?,29-/m0/s1.
What are the key properties of (2S)-2-amino-1-[4-[4-[2-(4-fluorophenyl)ethyl]-N-(3-methylbutyl)anilino]piperidin-1-yl]-3-methylpentan-1-one?
(2S)-2-amino-1-[4-[4-[2-(4-fluorophenyl)ethyl]-N-(3-methylbutyl)anilino]piperidin-1-yl]-3-methylpentan-1-one has a molecular weight of 481.70 g/mol, XLogP of 5.83, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-[4-[4-[2-(4-fluorophenyl)ethyl]-N-(3-methylbutyl)anilino]piperidin-1-yl]-3-methylpentan-1-one is sourced from PubChem (CID 54493961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).