methyl 4-(3,4-difluorophenyl)-2-oxo-3-[[1-(4-pyridin-2-ylcyclohexyl)pyrrolidin-3-yl]carbamoyl]-1,3-oxazolidine-5-carboxylate

C27H30F2N4O5 — CID 20668602

IUPACmethyl 4-(3,4-difluorophenyl)-2-oxo-3-[[1-(4-pyridin-2-ylcyclohexyl)pyrrolidin-3-yl]carbamoyl]-1,3-oxazolidine-5-carboxylate
SMILESCOC(=O)C1OC(=O)N(C(=O)NC2CCN(C3CCC(c4ccccn4)CC3)C2)C1c1ccc(F)c(F)c1
InChIInChI=1S/C27H30F2N4O5/c1-37-25(34)24-23(17-7-10-20(28)21(29)14-17)33(27(36)38-24)26(35)31-18-11-13-32(15-18)19-8-5-16(6-9-19)22-4-2-3-12-30-22/h2-4,7,10,12,14,16,18-19,23-24H,5-6,8-9,11,13,15H2,1H3,(H,31,35)
InChIKeyRLELZUOQDCXRGO-UHFFFAOYSA-N
MW528.56 g/mol
LogP3.90
Rot. Bonds5

About methyl 4-(3,4-difluorophenyl)-2-oxo-3-[[1-(4-pyridin-2-ylcyclohexyl)pyrrolidin-3-yl]carbamoyl]-1,3-oxazolidine-5-carboxylate

methyl 4-(3,4-difluorophenyl)-2-oxo-3-[[1-(4-pyridin-2-ylcyclohexyl)pyrrolidin-3-yl]carbamoyl]-1,3-oxazolidine-5-carboxylate (PubChem CID 20668602) has the molecular formula C27H30F2N4O5 and a molecular weight of 528.56 g/mol. Its IUPAC name is methyl 4-(3,4-difluorophenyl)-2-oxo-3-[[1-(4-pyridin-2-ylcyclohexyl)pyrrolidin-3-yl]carbamoyl]-1,3-oxazolidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-(3,4-difluorophenyl)-2-oxo-3-[[1-(4-pyridin-2-ylcyclohexyl)pyrrolidin-3-yl]carbamoyl]-1,3-oxazolidine-5-carboxylate
PubChem CID20668602
Molecular FormulaC27H30F2N4O5
Molecular Weight528.56 g/mol
Exact Mass528.22
IUPAC Namemethyl 4-(3,4-difluorophenyl)-2-oxo-3-[[1-(4-pyridin-2-ylcyclohexyl)pyrrolidin-3-yl]carbamoyl]-1,3-oxazolidine-5-carboxylate
SMILESCOC(=O)C1OC(=O)N(C(=O)NC2CCN(C3CCC(c4ccccn4)CC3)C2)C1c1ccc(F)c(F)c1
InChIInChI=1S/C27H30F2N4O5/c1-37-25(34)24-23(17-7-10-20(28)21(29)14-17)33(27(36)38-24)26(35)31-18-11-13-32(15-18)19-8-5-16(6-9-19)22-4-2-3-12-30-22/h2-4,7,10,12,14,16,18-19,23-24H,5-6,8-9,11,13,15H2,1H3,(H,31,35)
InChIKeyRLELZUOQDCXRGO-UHFFFAOYSA-N
XLogP3.90
TPSA101.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.56
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(3,4-difluorophenyl)-2-oxo-3-[[1-(4-pyridin-2-ylcyclohexyl)pyrrolidin-3-yl]carbamoyl]-1,3-oxazolidine-5-carboxylate?
The IUPAC name of methyl 4-(3,4-difluorophenyl)-2-oxo-3-[[1-(4-pyridin-2-ylcyclohexyl)pyrrolidin-3-yl]carbamoyl]-1,3-oxazolidine-5-carboxylate (CID 20668602) is methyl 4-(3,4-difluorophenyl)-2-oxo-3-[[1-(4-pyridin-2-ylcyclohexyl)pyrrolidin-3-yl]carbamoyl]-1,3-oxazolidine-5-carboxylate.
What is the SMILES notation for methyl 4-(3,4-difluorophenyl)-2-oxo-3-[[1-(4-pyridin-2-ylcyclohexyl)pyrrolidin-3-yl]carbamoyl]-1,3-oxazolidine-5-carboxylate?
The canonical SMILES for methyl 4-(3,4-difluorophenyl)-2-oxo-3-[[1-(4-pyridin-2-ylcyclohexyl)pyrrolidin-3-yl]carbamoyl]-1,3-oxazolidine-5-carboxylate is COC(=O)C1OC(=O)N(C(=O)NC2CCN(C3CCC(c4ccccn4)CC3)C2)C1c1ccc(F)c(F)c1.
What is the InChIKey of methyl 4-(3,4-difluorophenyl)-2-oxo-3-[[1-(4-pyridin-2-ylcyclohexyl)pyrrolidin-3-yl]carbamoyl]-1,3-oxazolidine-5-carboxylate?
The InChIKey is RLELZUOQDCXRGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F2N4O5/c1-37-25(34)24-23(17-7-10-20(28)21(29)14-17)33(27(36)38-24)26(35)31-18-11-13-32(15-18)19-8-5-16(6-9-19)22-4-2-3-12-30-22/h2-4,7,10,12,14,16,18-19,23-24H,5-6,8-9,11,13,15H2,1H3,(H,31,35).
What are the key properties of methyl 4-(3,4-difluorophenyl)-2-oxo-3-[[1-(4-pyridin-2-ylcyclohexyl)pyrrolidin-3-yl]carbamoyl]-1,3-oxazolidine-5-carboxylate?
methyl 4-(3,4-difluorophenyl)-2-oxo-3-[[1-(4-pyridin-2-ylcyclohexyl)pyrrolidin-3-yl]carbamoyl]-1,3-oxazolidine-5-carboxylate has a molecular weight of 528.56 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3,4-difluorophenyl)-2-oxo-3-[[1-(4-pyridin-2-ylcyclohexyl)pyrrolidin-3-yl]carbamoyl]-1,3-oxazolidine-5-carboxylate is sourced from PubChem (CID 20668602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).