N-[(1S)-1-(4-fluorophenyl)-2-(3-hydroxypyrrolidin-1-yl)ethyl]-9-methylxanthene-9-carboxamide

C27H27FN2O3 — CID 57290515

IUPACN-[(1S)-1-(4-fluorophenyl)-2-(3-hydroxypyrrolidin-1-yl)ethyl]-9-methylxanthene-9-carboxamide
SMILESCC1(C(=O)N[C@H](CN2CCC(O)C2)c2ccc(F)cc2)c2ccccc2Oc2ccccc21
InChIInChI=1S/C27H27FN2O3/c1-27(21-6-2-4-8-24(21)33-25-9-5-3-7-22(25)27)26(32)29-23(17-30-15-14-20(31)16-30)18-10-12-19(28)13-11-18/h2-13,20,23,31H,14-17H2,1H3,(H,29,32)/t20?,23-/m1/s1
InChIKeyOJMWELFMXKTYMW-GWQXNCQPSA-N
MW446.52 g/mol
LogP4.16
Rot. Bonds5

About N-[(1S)-1-(4-fluorophenyl)-2-(3-hydroxypyrrolidin-1-yl)ethyl]-9-methylxanthene-9-carboxamide

N-[(1S)-1-(4-fluorophenyl)-2-(3-hydroxypyrrolidin-1-yl)ethyl]-9-methylxanthene-9-carboxamide (PubChem CID 57290515) has the molecular formula C27H27FN2O3 and a molecular weight of 446.52 g/mol. Its IUPAC name is N-[(1S)-1-(4-fluorophenyl)-2-(3-hydroxypyrrolidin-1-yl)ethyl]-9-methylxanthene-9-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(4-fluorophenyl)-2-(3-hydroxypyrrolidin-1-yl)ethyl]-9-methylxanthene-9-carboxamide
PubChem CID57290515
Molecular FormulaC27H27FN2O3
Molecular Weight446.52 g/mol
Exact Mass446.20
IUPAC NameN-[(1S)-1-(4-fluorophenyl)-2-(3-hydroxypyrrolidin-1-yl)ethyl]-9-methylxanthene-9-carboxamide
SMILESCC1(C(=O)N[C@H](CN2CCC(O)C2)c2ccc(F)cc2)c2ccccc2Oc2ccccc21
InChIInChI=1S/C27H27FN2O3/c1-27(21-6-2-4-8-24(21)33-25-9-5-3-7-22(25)27)26(32)29-23(17-30-15-14-20(31)16-30)18-10-12-19(28)13-11-18/h2-13,20,23,31H,14-17H2,1H3,(H,29,32)/t20?,23-/m1/s1
InChIKeyOJMWELFMXKTYMW-GWQXNCQPSA-N
XLogP4.16
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.52
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxychroman-4-yl]amino]-5-oxo-pentanoyl]-N-[(2,6-dimethylphenyl)methyl]-3,3-dimethyl-pyrrolidine-2-carboxamide
CID 9960812
2-(2',5'-dioxospiro[2,3-dihydrochromene-4,4'-imidazolidine]-1'-yl)-N-[2-(4-fluorophenyl)ethyl]acetamide
CID 3958821
N-[(1S,2R)-1-[(3,5-Difluorophenyl)methyl]-3-[[(4S)-6-(2,2-dimethylpropyl)-3,4-dihydro-2H-1-benzopyran-4-yl]amino]-2-hydroxypropyl]acetamide
CID 10049905
(R)-N-((S)-2-((S)-3-hydroxypyrrolidin-1-yl)-1-phenylethyl)-N-methylchroman-2-carboxamide
CID 44405139
(S)-N-((S)-2-((S)-3-hydroxypyrrolidin-1-yl)-1-phenylethyl)-N-methylchroman-2-carboxamide
CID 44405144
(2S)-N-(6-fluoro-4-hydroxy-3,4-dihydro-2H-chromen-3-yl)-2-phenylpropanamide
CID 134536725
N-Benzyl-2-{4-[3-(2,6-dimethyl-phenoxy)-2-hydroxy-propyl]-piperazin-1-yl}-2-(4-fluoro-phenyl)-acetamide
CID 10458839
(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxychroman-4-yl]amino]-5-oxo-pentanoyl]-N-[(2,6-dimethylphenyl)methyl]pyrrolidine-2-carboxamide
CID 24180549
3-(5-Fluoro-2-methoxy-phenyl)-1-[2-(3-hydroxy-pyrrolidin-1-yl)-1-phenyl-ethyl]-1H-pyridin-2-one
CID 44269994
N-Benzyl-2-{4-[3-(2,6-dimethyl-phenoxy)-2-hydroxy-propyl]-piperazin-1-yl}-2-(4-trifluoromethyl-phenyl)-acetamide
CID 44304367
2-{4-[3-(2,6-Dimethyl-phenoxy)-2-hydroxy-propyl]-piperazin-1-yl}-2-(4-fluoro-phenyl)-N-(4-methoxy-benzyl)-acetamide
CID 44304435
2-(3,5-Bis-trifluoromethyl-phenyl)-N-[2-(4-hydroxy-4-phenyl-piperidin-1-yl)-2-(2-methoxy-phenyl)-ethyl]-acetamide
CID 44358611

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-fluorophenyl)-2-(3-hydroxypyrrolidin-1-yl)ethyl]-9-methylxanthene-9-carboxamide?
The IUPAC name of N-[(1S)-1-(4-fluorophenyl)-2-(3-hydroxypyrrolidin-1-yl)ethyl]-9-methylxanthene-9-carboxamide (CID 57290515) is N-[(1S)-1-(4-fluorophenyl)-2-(3-hydroxypyrrolidin-1-yl)ethyl]-9-methylxanthene-9-carboxamide.
What is the SMILES notation for N-[(1S)-1-(4-fluorophenyl)-2-(3-hydroxypyrrolidin-1-yl)ethyl]-9-methylxanthene-9-carboxamide?
The canonical SMILES for N-[(1S)-1-(4-fluorophenyl)-2-(3-hydroxypyrrolidin-1-yl)ethyl]-9-methylxanthene-9-carboxamide is CC1(C(=O)N[C@H](CN2CCC(O)C2)c2ccc(F)cc2)c2ccccc2Oc2ccccc21.
What is the InChIKey of N-[(1S)-1-(4-fluorophenyl)-2-(3-hydroxypyrrolidin-1-yl)ethyl]-9-methylxanthene-9-carboxamide?
The InChIKey is OJMWELFMXKTYMW-GWQXNCQPSA-N. The full InChI is InChI=1S/C27H27FN2O3/c1-27(21-6-2-4-8-24(21)33-25-9-5-3-7-22(25)27)26(32)29-23(17-30-15-14-20(31)16-30)18-10-12-19(28)13-11-18/h2-13,20,23,31H,14-17H2,1H3,(H,29,32)/t20?,23-/m1/s1.
What are the key properties of N-[(1S)-1-(4-fluorophenyl)-2-(3-hydroxypyrrolidin-1-yl)ethyl]-9-methylxanthene-9-carboxamide?
N-[(1S)-1-(4-fluorophenyl)-2-(3-hydroxypyrrolidin-1-yl)ethyl]-9-methylxanthene-9-carboxamide has a molecular weight of 446.52 g/mol, XLogP of 4.16, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-fluorophenyl)-2-(3-hydroxypyrrolidin-1-yl)ethyl]-9-methylxanthene-9-carboxamide is sourced from PubChem (CID 57290515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).