N-[[3-[4-[3-(dimethylcarbamoylamino)pyrrolidin-1-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-formyl-N-methylbenzamide

C26H29F2N5O5 — CID 155327372

IUPACN-[[3-[4-[3-(dimethylcarbamoylamino)pyrrolidin-1-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-formyl-N-methylbenzamide
SMILESCN(C)C(=O)NC1CCN(c2c(F)cc(N3CC(CN(C)C(=O)c4ccccc4C=O)OC3=O)cc2F)C1
InChIInChI=1S/C26H29F2N5O5/c1-30(2)25(36)29-17-8-9-32(12-17)23-21(27)10-18(11-22(23)28)33-14-19(38-26(33)37)13-31(3)24(35)20-7-5-4-6-16(20)15-34/h4-7,10-11,15,17,19H,8-9,12-14H2,1-3H3,(H,29,36)
InChIKeyJTXWXYYPJFOAQQ-UHFFFAOYSA-N
MW529.54 g/mol
LogP2.72
Rot. Bonds7

About N-[[3-[4-[3-(dimethylcarbamoylamino)pyrrolidin-1-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-formyl-N-methylbenzamide

N-[[3-[4-[3-(dimethylcarbamoylamino)pyrrolidin-1-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-formyl-N-methylbenzamide (PubChem CID 155327372) has the molecular formula C26H29F2N5O5 and a molecular weight of 529.54 g/mol. Its IUPAC name is N-[[3-[4-[3-(dimethylcarbamoylamino)pyrrolidin-1-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-formyl-N-methylbenzamide.

Molecular Properties

Compound NameN-[[3-[4-[3-(dimethylcarbamoylamino)pyrrolidin-1-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-formyl-N-methylbenzamide
PubChem CID155327372
Molecular FormulaC26H29F2N5O5
Molecular Weight529.54 g/mol
Exact Mass529.21
IUPAC NameN-[[3-[4-[3-(dimethylcarbamoylamino)pyrrolidin-1-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-formyl-N-methylbenzamide
SMILESCN(C)C(=O)NC1CCN(c2c(F)cc(N3CC(CN(C)C(=O)c4ccccc4C=O)OC3=O)cc2F)C1
InChIInChI=1S/C26H29F2N5O5/c1-30(2)25(36)29-17-8-9-32(12-17)23-21(27)10-18(11-22(23)28)33-14-19(38-26(33)37)13-31(3)24(35)20-7-5-4-6-16(20)15-34/h4-7,10-11,15,17,19H,8-9,12-14H2,1-3H3,(H,29,36)
InChIKeyJTXWXYYPJFOAQQ-UHFFFAOYSA-N
XLogP2.72
TPSA102.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.54
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

N-[[(5S)-3-[4-[3-(carbamoylamino)pyrrolidin-1-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 155319476
N-[[(5S)-3-[4-(4-aminopiperidin-1-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 68943046
N-[[3-[4-[4-(benzotriazol-2-yl)piperidin-1-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 68939949
[(5S)-3-(9-fluoro-1-methyl-2-oxo-4,5-dihydro-3,1-benzoxazepin-7-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl-methylcarbamic acid
CID 68806292
3-[1-(2,6-difluorophenyl)pyrrolidin-3-yl]-1-[2-(2-fluorophenyl)ethyl]-1-methylurea
CID 166234224
N-[[3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-N-methylacetamide
CID 118689021
N-[[(5S)-3-[3,5-difluoro-4-[3-fluoro-4-(triazol-2-yl)piperidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 68943056
(5R)-3-[3,5-difluoro-4-[2-(2-hydroxybenzoyl)-1,2,5-oxadiazepan-5-yl]phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 59531581
N-[[(5S)-3-[3,5-difluoro-4-[4-fluoro-4-(methoxymethyl)piperidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-N-phenylacetamide
CID 23652682
O-methyl N-[[(5S)-3-[3,5-difluoro-4-(4-formylpiperazin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate
CID 18713317
3-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 22505084
N-[1-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]pyrrolidin-3-yl]-2-phenylmethoxyacetamide
CID 70195606

Frequently Asked Questions

What is the IUPAC name of N-[[3-[4-[3-(dimethylcarbamoylamino)pyrrolidin-1-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-formyl-N-methylbenzamide?
The IUPAC name of N-[[3-[4-[3-(dimethylcarbamoylamino)pyrrolidin-1-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-formyl-N-methylbenzamide (CID 155327372) is N-[[3-[4-[3-(dimethylcarbamoylamino)pyrrolidin-1-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-formyl-N-methylbenzamide.
What is the SMILES notation for N-[[3-[4-[3-(dimethylcarbamoylamino)pyrrolidin-1-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-formyl-N-methylbenzamide?
The canonical SMILES for N-[[3-[4-[3-(dimethylcarbamoylamino)pyrrolidin-1-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-formyl-N-methylbenzamide is CN(C)C(=O)NC1CCN(c2c(F)cc(N3CC(CN(C)C(=O)c4ccccc4C=O)OC3=O)cc2F)C1.
What is the InChIKey of N-[[3-[4-[3-(dimethylcarbamoylamino)pyrrolidin-1-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-formyl-N-methylbenzamide?
The InChIKey is JTXWXYYPJFOAQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F2N5O5/c1-30(2)25(36)29-17-8-9-32(12-17)23-21(27)10-18(11-22(23)28)33-14-19(38-26(33)37)13-31(3)24(35)20-7-5-4-6-16(20)15-34/h4-7,10-11,15,17,19H,8-9,12-14H2,1-3H3,(H,29,36).
What are the key properties of N-[[3-[4-[3-(dimethylcarbamoylamino)pyrrolidin-1-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-formyl-N-methylbenzamide?
N-[[3-[4-[3-(dimethylcarbamoylamino)pyrrolidin-1-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-formyl-N-methylbenzamide has a molecular weight of 529.54 g/mol, XLogP of 2.72, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[4-[3-(dimethylcarbamoylamino)pyrrolidin-1-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-formyl-N-methylbenzamide is sourced from PubChem (CID 155327372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).