1-[4-chloro-3-[[4-[(3S)-3-(3,5-difluorophenyl)-1,2-oxazolidine-2-carbonyl]cyclohexyl]methoxy]phenyl]pyrrolidin-2-one

C27H29ClF2N2O4 — CID 172582877

IUPAC1-[4-chloro-3-[[4-[(3S)-3-(3,5-difluorophenyl)-1,2-oxazolidine-2-carbonyl]cyclohexyl]methoxy]phenyl]pyrrolidin-2-one
SMILESO=C1CCCN1c1ccc(Cl)c(OCC2CCC(C(=O)N3OCC[C@H]3c3cc(F)cc(F)c3)CC2)c1
InChIInChI=1S/C27H29ClF2N2O4/c28-23-8-7-22(31-10-1-2-26(31)33)15-25(23)35-16-17-3-5-18(6-4-17)27(34)32-24(9-11-36-32)19-12-20(29)14-21(30)13-19/h7-8,12-15,17-18,24H,1-6,9-11,16H2/t17?,18?,24-/m0/s1
InChIKeyINUWFYDHJJZSEV-XCNDVJPKSA-N
MW518.99 g/mol
LogP5.84
Rot. Bonds6

About 1-[4-chloro-3-[[4-[(3S)-3-(3,5-difluorophenyl)-1,2-oxazolidine-2-carbonyl]cyclohexyl]methoxy]phenyl]pyrrolidin-2-one

1-[4-chloro-3-[[4-[(3S)-3-(3,5-difluorophenyl)-1,2-oxazolidine-2-carbonyl]cyclohexyl]methoxy]phenyl]pyrrolidin-2-one (PubChem CID 172582877) has the molecular formula C27H29ClF2N2O4 and a molecular weight of 518.99 g/mol. Its IUPAC name is 1-[4-chloro-3-[[4-[(3S)-3-(3,5-difluorophenyl)-1,2-oxazolidine-2-carbonyl]cyclohexyl]methoxy]phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[4-chloro-3-[[4-[(3S)-3-(3,5-difluorophenyl)-1,2-oxazolidine-2-carbonyl]cyclohexyl]methoxy]phenyl]pyrrolidin-2-one
PubChem CID172582877
Molecular FormulaC27H29ClF2N2O4
Molecular Weight518.99 g/mol
Exact Mass518.18
IUPAC Name1-[4-chloro-3-[[4-[(3S)-3-(3,5-difluorophenyl)-1,2-oxazolidine-2-carbonyl]cyclohexyl]methoxy]phenyl]pyrrolidin-2-one
SMILESO=C1CCCN1c1ccc(Cl)c(OCC2CCC(C(=O)N3OCC[C@H]3c3cc(F)cc(F)c3)CC2)c1
InChIInChI=1S/C27H29ClF2N2O4/c28-23-8-7-22(31-10-1-2-26(31)33)15-25(23)35-16-17-3-5-18(6-4-17)27(34)32-24(9-11-36-32)19-12-20(29)14-21(30)13-19/h7-8,12-15,17-18,24H,1-6,9-11,16H2/t17?,18?,24-/m0/s1
InChIKeyINUWFYDHJJZSEV-XCNDVJPKSA-N
XLogP5.84
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.99
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-[[4-[(3S)-3-(3,5-difluorophenyl)-1,2-oxazolidine-2-carbonyl]cyclohexyl]methoxy]phenyl]pyrrolidin-2-one?
The IUPAC name of 1-[4-chloro-3-[[4-[(3S)-3-(3,5-difluorophenyl)-1,2-oxazolidine-2-carbonyl]cyclohexyl]methoxy]phenyl]pyrrolidin-2-one (CID 172582877) is 1-[4-chloro-3-[[4-[(3S)-3-(3,5-difluorophenyl)-1,2-oxazolidine-2-carbonyl]cyclohexyl]methoxy]phenyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[4-chloro-3-[[4-[(3S)-3-(3,5-difluorophenyl)-1,2-oxazolidine-2-carbonyl]cyclohexyl]methoxy]phenyl]pyrrolidin-2-one?
The canonical SMILES for 1-[4-chloro-3-[[4-[(3S)-3-(3,5-difluorophenyl)-1,2-oxazolidine-2-carbonyl]cyclohexyl]methoxy]phenyl]pyrrolidin-2-one is O=C1CCCN1c1ccc(Cl)c(OCC2CCC(C(=O)N3OCC[C@H]3c3cc(F)cc(F)c3)CC2)c1.
What is the InChIKey of 1-[4-chloro-3-[[4-[(3S)-3-(3,5-difluorophenyl)-1,2-oxazolidine-2-carbonyl]cyclohexyl]methoxy]phenyl]pyrrolidin-2-one?
The InChIKey is INUWFYDHJJZSEV-XCNDVJPKSA-N. The full InChI is InChI=1S/C27H29ClF2N2O4/c28-23-8-7-22(31-10-1-2-26(31)33)15-25(23)35-16-17-3-5-18(6-4-17)27(34)32-24(9-11-36-32)19-12-20(29)14-21(30)13-19/h7-8,12-15,17-18,24H,1-6,9-11,16H2/t17?,18?,24-/m0/s1.
What are the key properties of 1-[4-chloro-3-[[4-[(3S)-3-(3,5-difluorophenyl)-1,2-oxazolidine-2-carbonyl]cyclohexyl]methoxy]phenyl]pyrrolidin-2-one?
1-[4-chloro-3-[[4-[(3S)-3-(3,5-difluorophenyl)-1,2-oxazolidine-2-carbonyl]cyclohexyl]methoxy]phenyl]pyrrolidin-2-one has a molecular weight of 518.99 g/mol, XLogP of 5.84, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-[[4-[(3S)-3-(3,5-difluorophenyl)-1,2-oxazolidine-2-carbonyl]cyclohexyl]methoxy]phenyl]pyrrolidin-2-one is sourced from PubChem (CID 172582877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).