N-[4-fluoro-2-[(2S)-3-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxypropoxy]phenyl]acetamide

C23H29F2N3O3 — CID 10159975

IUPACN-[4-fluoro-2-[(2S)-3-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxypropoxy]phenyl]acetamide
SMILESCC(=O)Nc1ccc(F)cc1OC[C@@H](O)CNC1CCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C23H29F2N3O3/c1-16(29)27-22-7-6-19(25)12-23(22)31-15-21(30)13-26-20-8-10-28(11-9-20)14-17-2-4-18(24)5-3-17/h2-7,12,20-21,26,30H,8-11,13-15H2,1H3,(H,27,29)/t21-/m0/s1
InChIKeyXBGPOFSOBGESNM-NRFANRHFSA-N
MW433.50 g/mol
LogP2.92
Rot. Bonds9

About N-[4-fluoro-2-[(2S)-3-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxypropoxy]phenyl]acetamide

N-[4-fluoro-2-[(2S)-3-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxypropoxy]phenyl]acetamide (PubChem CID 10159975) has the molecular formula C23H29F2N3O3 and a molecular weight of 433.50 g/mol. Its IUPAC name is N-[4-fluoro-2-[(2S)-3-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxypropoxy]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-fluoro-2-[(2S)-3-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxypropoxy]phenyl]acetamide
PubChem CID10159975
Molecular FormulaC23H29F2N3O3
Molecular Weight433.50 g/mol
Exact Mass433.22
IUPAC NameN-[4-fluoro-2-[(2S)-3-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxypropoxy]phenyl]acetamide
SMILESCC(=O)Nc1ccc(F)cc1OC[C@@H](O)CNC1CCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C23H29F2N3O3/c1-16(29)27-22-7-6-19(25)12-23(22)31-15-21(30)13-26-20-8-10-28(11-9-20)14-17-2-4-18(24)5-3-17/h2-7,12,20-21,26,30H,8-11,13-15H2,1H3,(H,27,29)/t21-/m0/s1
InChIKeyXBGPOFSOBGESNM-NRFANRHFSA-N
XLogP2.92
TPSA73.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.50
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[3-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxypropoxy]-4-methylphenyl]acetamide
CID 10159723
N-[4-chloro-2-[(2R)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxypropoxy]phenyl]acetamide
CID 67120191
N-[4-fluoro-2-[3-[3-(4-fluorophenoxy)pyrrolidin-1-yl]-2-hydroxypropoxy]phenyl]acetamide
CID 10136007
N-[2-[(2S)-3-[[(3S)-3-[(4-chlorophenyl)methyl]pyrrolidin-1-yl]amino]-2-hydroxypropoxy]-4-fluorophenyl]acetamide
CID 70041432
2-[2-[(2S)-3-[[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxypropoxy]phenyl]acetic acid;bis(2,2,2-trifluoroacetic acid)
CID 87485938
2-[2-[(2S)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxypropoxy]phenyl]propanoic acid;bis(2,2,2-trifluoroacetic acid)
CID 87486047
N-[2-[3-[[(3R)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-2-hydroxypropoxy]phenyl]benzamide
CID 10184291
N-[2-[3-[[(3S)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-2-hydroxypropoxy]phenyl]benzamide
CID 10206038
1-[[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]amino]-3-phenoxypropan-2-ol
CID 141051697
1-[(1-benzylpiperidin-4-yl)amino]-3-(4-ethoxyphenoxy)propan-2-ol
CID 4969396
1-[(1-benzylpiperidin-4-yl)amino]-3-(3-methylphenoxy)propan-2-ol
CID 3633998
2-[2-[(2S)-3-[[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]amino]-2-hydroxypropoxy]phenyl]acetic acid
CID 16657402

Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-2-[(2S)-3-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxypropoxy]phenyl]acetamide?
The IUPAC name of N-[4-fluoro-2-[(2S)-3-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxypropoxy]phenyl]acetamide (CID 10159975) is N-[4-fluoro-2-[(2S)-3-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxypropoxy]phenyl]acetamide.
What is the SMILES notation for N-[4-fluoro-2-[(2S)-3-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxypropoxy]phenyl]acetamide?
The canonical SMILES for N-[4-fluoro-2-[(2S)-3-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxypropoxy]phenyl]acetamide is CC(=O)Nc1ccc(F)cc1OC[C@@H](O)CNC1CCN(Cc2ccc(F)cc2)CC1.
What is the InChIKey of N-[4-fluoro-2-[(2S)-3-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxypropoxy]phenyl]acetamide?
The InChIKey is XBGPOFSOBGESNM-NRFANRHFSA-N. The full InChI is InChI=1S/C23H29F2N3O3/c1-16(29)27-22-7-6-19(25)12-23(22)31-15-21(30)13-26-20-8-10-28(11-9-20)14-17-2-4-18(24)5-3-17/h2-7,12,20-21,26,30H,8-11,13-15H2,1H3,(H,27,29)/t21-/m0/s1.
What are the key properties of N-[4-fluoro-2-[(2S)-3-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxypropoxy]phenyl]acetamide?
N-[4-fluoro-2-[(2S)-3-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxypropoxy]phenyl]acetamide has a molecular weight of 433.50 g/mol, XLogP of 2.92, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-fluoro-2-[(2S)-3-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxypropoxy]phenyl]acetamide is sourced from PubChem (CID 10159975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).