N-[2-[(2S)-3-[[(3S)-3-[(4-chlorophenyl)methyl]pyrrolidin-1-yl]amino]-2-hydroxypropoxy]-4-fluorophenyl]acetamide

C22H27ClFN3O3 — CID 70041432

IUPACN-[2-[(2S)-3-[[(3S)-3-[(4-chlorophenyl)methyl]pyrrolidin-1-yl]amino]-2-hydroxypropoxy]-4-fluorophenyl]acetamide
SMILESCC(=O)Nc1ccc(F)cc1OC[C@@H](O)CNN1CC[C@H](Cc2ccc(Cl)cc2)C1
InChIInChI=1S/C22H27ClFN3O3/c1-15(28)26-21-7-6-19(24)11-22(21)30-14-20(29)12-25-27-9-8-17(13-27)10-16-2-4-18(23)5-3-16/h2-7,11,17,20,25,29H,8-10,12-14H2,1H3,(H,26,28)/t17-,20+/m1/s1
InChIKeyIFCMEGXVDHHCJF-XLIONFOSSA-N
MW435.93 g/mol
LogP3.25
Rot. Bonds9

About N-[2-[(2S)-3-[[(3S)-3-[(4-chlorophenyl)methyl]pyrrolidin-1-yl]amino]-2-hydroxypropoxy]-4-fluorophenyl]acetamide

N-[2-[(2S)-3-[[(3S)-3-[(4-chlorophenyl)methyl]pyrrolidin-1-yl]amino]-2-hydroxypropoxy]-4-fluorophenyl]acetamide (PubChem CID 70041432) has the molecular formula C22H27ClFN3O3 and a molecular weight of 435.93 g/mol. Its IUPAC name is N-[2-[(2S)-3-[[(3S)-3-[(4-chlorophenyl)methyl]pyrrolidin-1-yl]amino]-2-hydroxypropoxy]-4-fluorophenyl]acetamide.

Molecular Properties

Compound NameN-[2-[(2S)-3-[[(3S)-3-[(4-chlorophenyl)methyl]pyrrolidin-1-yl]amino]-2-hydroxypropoxy]-4-fluorophenyl]acetamide
PubChem CID70041432
Molecular FormulaC22H27ClFN3O3
Molecular Weight435.93 g/mol
Exact Mass435.17
IUPAC NameN-[2-[(2S)-3-[[(3S)-3-[(4-chlorophenyl)methyl]pyrrolidin-1-yl]amino]-2-hydroxypropoxy]-4-fluorophenyl]acetamide
SMILESCC(=O)Nc1ccc(F)cc1OC[C@@H](O)CNN1CC[C@H](Cc2ccc(Cl)cc2)C1
InChIInChI=1S/C22H27ClFN3O3/c1-15(28)26-21-7-6-19(24)11-22(21)30-14-20(29)12-25-27-9-8-17(13-27)10-16-2-4-18(23)5-3-16/h2-7,11,17,20,25,29H,8-10,12-14H2,1H3,(H,26,28)/t17-,20+/m1/s1
InChIKeyIFCMEGXVDHHCJF-XLIONFOSSA-N
XLogP3.25
TPSA73.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.93
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-fluoro-2-[(2S)-3-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxypropoxy]phenyl]acetamide
CID 10159975
N-[4-chloro-2-[(2R)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxypropoxy]phenyl]acetamide
CID 67120191
N-[2-[3-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxypropoxy]-4-methylphenyl]acetamide
CID 10159723
N-[4-fluoro-2-[3-[3-(4-fluorophenoxy)pyrrolidin-1-yl]-2-hydroxypropoxy]phenyl]acetamide
CID 10136007
N-[2-[(2S)-3-[(4R)-4-(4-chlorophenoxy)-1,2-oxazolidin-2-yl]-2-hydroxypropoxy]-4-fluorophenyl]acetamide;2,2,2-trifluoroacetic acid
CID 25125591
N-[2-[3-[[2-[(4-chlorophenyl)methyl]pyrrolidin-1-yl]amino]-2-hydroxypropoxy]phenyl]benzamide
CID 70039749
N-[2-[(2R)-3-[4-[(4-chlorophenyl)methyl]-2-oxopiperazin-1-yl]-2-hydroxypropoxy]-4-hydroxyphenyl]acetamide
CID 25116462
N-[2-[3-[4-(4-chlorophenoxy)piperidin-1-yl]-2-hydroxypropoxy]phenyl]acetamide
CID 10159022
N-[2-[(2S)-3-[4-[(4-chlorophenyl)methyl]-2-oxopiperazin-1-yl]-2-hydroxypropoxy]phenyl]acetamide
CID 25116230
N-[2-[(2S)-3-[(4S)-4-(4-chlorophenoxy)-1,2-oxazolidin-2-yl]-2-hydroxypropoxy]-4-hydroxyphenyl]acetamide
CID 25125590
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

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S)-3-[[(3S)-3-[(4-chlorophenyl)methyl]pyrrolidin-1-yl]amino]-2-hydroxypropoxy]-4-fluorophenyl]acetamide?
The IUPAC name of N-[2-[(2S)-3-[[(3S)-3-[(4-chlorophenyl)methyl]pyrrolidin-1-yl]amino]-2-hydroxypropoxy]-4-fluorophenyl]acetamide (CID 70041432) is N-[2-[(2S)-3-[[(3S)-3-[(4-chlorophenyl)methyl]pyrrolidin-1-yl]amino]-2-hydroxypropoxy]-4-fluorophenyl]acetamide.
What is the SMILES notation for N-[2-[(2S)-3-[[(3S)-3-[(4-chlorophenyl)methyl]pyrrolidin-1-yl]amino]-2-hydroxypropoxy]-4-fluorophenyl]acetamide?
The canonical SMILES for N-[2-[(2S)-3-[[(3S)-3-[(4-chlorophenyl)methyl]pyrrolidin-1-yl]amino]-2-hydroxypropoxy]-4-fluorophenyl]acetamide is CC(=O)Nc1ccc(F)cc1OC[C@@H](O)CNN1CC[C@H](Cc2ccc(Cl)cc2)C1.
What is the InChIKey of N-[2-[(2S)-3-[[(3S)-3-[(4-chlorophenyl)methyl]pyrrolidin-1-yl]amino]-2-hydroxypropoxy]-4-fluorophenyl]acetamide?
The InChIKey is IFCMEGXVDHHCJF-XLIONFOSSA-N. The full InChI is InChI=1S/C22H27ClFN3O3/c1-15(28)26-21-7-6-19(24)11-22(21)30-14-20(29)12-25-27-9-8-17(13-27)10-16-2-4-18(23)5-3-16/h2-7,11,17,20,25,29H,8-10,12-14H2,1H3,(H,26,28)/t17-,20+/m1/s1.
What are the key properties of N-[2-[(2S)-3-[[(3S)-3-[(4-chlorophenyl)methyl]pyrrolidin-1-yl]amino]-2-hydroxypropoxy]-4-fluorophenyl]acetamide?
N-[2-[(2S)-3-[[(3S)-3-[(4-chlorophenyl)methyl]pyrrolidin-1-yl]amino]-2-hydroxypropoxy]-4-fluorophenyl]acetamide has a molecular weight of 435.93 g/mol, XLogP of 3.25, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2S)-3-[[(3S)-3-[(4-chlorophenyl)methyl]pyrrolidin-1-yl]amino]-2-hydroxypropoxy]-4-fluorophenyl]acetamide is sourced from PubChem (CID 70041432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).