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

C27H26F2N2O3 — CID 67673450

IUPACN-[(1S)-1-(2,4-difluorophenyl)-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)cc1F
InChIInChI=1S/C27H26F2N2O3/c1-30(23(16-31-13-12-18(32)15-31)19-11-10-17(28)14-22(19)29)27(33)26-20-6-2-4-8-24(20)34-25-9-5-3-7-21(25)26/h2-11,14,18,23,26,32H,12-13,15-16H2,1H3/t18-,23+/m0/s1
InChIKeyHVBVFXNUCCWLOG-FDDCHVKYSA-N
MW464.51 g/mol
LogP4.47
Rot. Bonds5

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

N-[(1S)-1-(2,4-difluorophenyl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-N-methyl-9H-xanthene-9-carboxamide (PubChem CID 67673450) has the molecular formula C27H26F2N2O3 and a molecular weight of 464.51 g/mol. Its IUPAC name is N-[(1S)-1-(2,4-difluorophenyl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-N-methyl-9H-xanthene-9-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(2,4-difluorophenyl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-N-methyl-9H-xanthene-9-carboxamide
PubChem CID67673450
Molecular FormulaC27H26F2N2O3
Molecular Weight464.51 g/mol
Exact Mass464.19
IUPAC NameN-[(1S)-1-(2,4-difluorophenyl)-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)cc1F
InChIInChI=1S/C27H26F2N2O3/c1-30(23(16-31-13-12-18(32)15-31)19-11-10-17(28)14-22(19)29)27(33)26-20-6-2-4-8-24(20)34-25-9-5-3-7-21(25)26/h2-11,14,18,23,26,32H,12-13,15-16H2,1H3/t18-,23+/m0/s1
InChIKeyHVBVFXNUCCWLOG-FDDCHVKYSA-N
XLogP4.47
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.51
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(2,4-difluorophenyl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-N-methyl-9H-xanthene-9-carboxamide?
The IUPAC name of N-[(1S)-1-(2,4-difluorophenyl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-N-methyl-9H-xanthene-9-carboxamide (CID 67673450) is N-[(1S)-1-(2,4-difluorophenyl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-N-methyl-9H-xanthene-9-carboxamide.
What is the SMILES notation for N-[(1S)-1-(2,4-difluorophenyl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-N-methyl-9H-xanthene-9-carboxamide?
The canonical SMILES for N-[(1S)-1-(2,4-difluorophenyl)-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)cc1F.
What is the InChIKey of N-[(1S)-1-(2,4-difluorophenyl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-N-methyl-9H-xanthene-9-carboxamide?
The InChIKey is HVBVFXNUCCWLOG-FDDCHVKYSA-N. The full InChI is InChI=1S/C27H26F2N2O3/c1-30(23(16-31-13-12-18(32)15-31)19-11-10-17(28)14-22(19)29)27(33)26-20-6-2-4-8-24(20)34-25-9-5-3-7-21(25)26/h2-11,14,18,23,26,32H,12-13,15-16H2,1H3/t18-,23+/m0/s1.
What are the key properties of N-[(1S)-1-(2,4-difluorophenyl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-N-methyl-9H-xanthene-9-carboxamide?
N-[(1S)-1-(2,4-difluorophenyl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-N-methyl-9H-xanthene-9-carboxamide has a molecular weight of 464.51 g/mol, XLogP of 4.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(2,4-difluorophenyl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-N-methyl-9H-xanthene-9-carboxamide is sourced from PubChem (CID 67673450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).