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

C27H27FN2O3 — CID 67674198

IUPACN-[(1S)-1-(4-fluorophenyl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-N-methyl-9H-xanthene-9-carboxamide
SMILESCN(C(=O)C1c2ccccc2Oc2ccccc21)[C@H](CN1CC[C@H](O)C1)c1ccc(F)cc1
InChIInChI=1S/C27H27FN2O3/c1-29(23(17-30-15-14-20(31)16-30)18-10-12-19(28)13-11-18)27(32)26-21-6-2-4-8-24(21)33-25-9-5-3-7-22(25)26/h2-13,20,23,26,31H,14-17H2,1H3/t20-,23+/m0/s1
InChIKeyYJKDRXIDCBOLAK-NZQKXSOJSA-N
MW446.52 g/mol
LogP4.33
Rot. Bonds5

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

N-[(1S)-1-(4-fluorophenyl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-N-methyl-9H-xanthene-9-carboxamide (PubChem CID 67674198) has the molecular formula C27H27FN2O3 and a molecular weight of 446.52 g/mol. Its IUPAC name is N-[(1S)-1-(4-fluorophenyl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-N-methyl-9H-xanthene-9-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(4-fluorophenyl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-N-methyl-9H-xanthene-9-carboxamide
PubChem CID67674198
Molecular FormulaC27H27FN2O3
Molecular Weight446.52 g/mol
Exact Mass446.20
IUPAC NameN-[(1S)-1-(4-fluorophenyl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-N-methyl-9H-xanthene-9-carboxamide
SMILESCN(C(=O)C1c2ccccc2Oc2ccccc21)[C@H](CN1CC[C@H](O)C1)c1ccc(F)cc1
InChIInChI=1S/C27H27FN2O3/c1-29(23(17-30-15-14-20(31)16-30)18-10-12-19(28)13-11-18)27(32)26-21-6-2-4-8-24(21)33-25-9-5-3-7-22(25)26/h2-13,20,23,26,31H,14-17H2,1H3/t20-,23+/m0/s1
InChIKeyYJKDRXIDCBOLAK-NZQKXSOJSA-N
XLogP4.33
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.52
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(1S)-1-(4-fluorophenyl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-N-methyl-9H-xanthene-9-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-fluorophenyl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-N-methyl-9H-xanthene-9-carboxamide?
The IUPAC name of N-[(1S)-1-(4-fluorophenyl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-N-methyl-9H-xanthene-9-carboxamide (CID 67674198) is N-[(1S)-1-(4-fluorophenyl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-N-methyl-9H-xanthene-9-carboxamide.
What is the SMILES notation for N-[(1S)-1-(4-fluorophenyl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-N-methyl-9H-xanthene-9-carboxamide?
The canonical SMILES for N-[(1S)-1-(4-fluorophenyl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-N-methyl-9H-xanthene-9-carboxamide is CN(C(=O)C1c2ccccc2Oc2ccccc21)[C@H](CN1CC[C@H](O)C1)c1ccc(F)cc1.
What is the InChIKey of N-[(1S)-1-(4-fluorophenyl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-N-methyl-9H-xanthene-9-carboxamide?
The InChIKey is YJKDRXIDCBOLAK-NZQKXSOJSA-N. The full InChI is InChI=1S/C27H27FN2O3/c1-29(23(17-30-15-14-20(31)16-30)18-10-12-19(28)13-11-18)27(32)26-21-6-2-4-8-24(21)33-25-9-5-3-7-22(25)26/h2-13,20,23,26,31H,14-17H2,1H3/t20-,23+/m0/s1.
What are the key properties of N-[(1S)-1-(4-fluorophenyl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-N-methyl-9H-xanthene-9-carboxamide?
N-[(1S)-1-(4-fluorophenyl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-N-methyl-9H-xanthene-9-carboxamide has a molecular weight of 446.52 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-fluorophenyl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-N-methyl-9H-xanthene-9-carboxamide is sourced from PubChem (CID 67674198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).