methyl 4-[3,5-dichloro-4-[(4,4-difluorocyclohexyl)-[(3R)-2-oxopyrrolidin-3-yl]methyl]phenyl]benzoate

C25H25Cl2F2NO3 — CID 68953807

IUPACmethyl 4-[3,5-dichloro-4-[(4,4-difluorocyclohexyl)-[(3R)-2-oxopyrrolidin-3-yl]methyl]phenyl]benzoate
SMILESCOC(=O)c1ccc(-c2cc(Cl)c(C(C3CCC(F)(F)CC3)[C@H]3CCNC3=O)c(Cl)c2)cc1
InChIInChI=1S/C25H25Cl2F2NO3/c1-33-24(32)16-4-2-14(3-5-16)17-12-19(26)22(20(27)13-17)21(18-8-11-30-23(18)31)15-6-9-25(28,29)10-7-15/h2-5,12-13,15,18,21H,6-11H2,1H3,(H,30,31)/t18-,21?/m1/s1
InChIKeyHCBOPZAFFKFHIK-ITUIMRKVSA-N
MW496.38 g/mol
LogP6.49
Rot. Bonds5

About methyl 4-[3,5-dichloro-4-[(4,4-difluorocyclohexyl)-[(3R)-2-oxopyrrolidin-3-yl]methyl]phenyl]benzoate

methyl 4-[3,5-dichloro-4-[(4,4-difluorocyclohexyl)-[(3R)-2-oxopyrrolidin-3-yl]methyl]phenyl]benzoate (PubChem CID 68953807) has the molecular formula C25H25Cl2F2NO3 and a molecular weight of 496.38 g/mol. Its IUPAC name is methyl 4-[3,5-dichloro-4-[(4,4-difluorocyclohexyl)-[(3R)-2-oxopyrrolidin-3-yl]methyl]phenyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3,5-dichloro-4-[(4,4-difluorocyclohexyl)-[(3R)-2-oxopyrrolidin-3-yl]methyl]phenyl]benzoate
PubChem CID68953807
Molecular FormulaC25H25Cl2F2NO3
Molecular Weight496.38 g/mol
Exact Mass495.12
IUPAC Namemethyl 4-[3,5-dichloro-4-[(4,4-difluorocyclohexyl)-[(3R)-2-oxopyrrolidin-3-yl]methyl]phenyl]benzoate
SMILESCOC(=O)c1ccc(-c2cc(Cl)c(C(C3CCC(F)(F)CC3)[C@H]3CCNC3=O)c(Cl)c2)cc1
InChIInChI=1S/C25H25Cl2F2NO3/c1-33-24(32)16-4-2-14(3-5-16)17-12-19(26)22(20(27)13-17)21(18-8-11-30-23(18)31)15-6-9-25(28,29)10-7-15/h2-5,12-13,15,18,21H,6-11H2,1H3,(H,30,31)/t18-,21?/m1/s1
InChIKeyHCBOPZAFFKFHIK-ITUIMRKVSA-N
XLogP6.49
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.38
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[3,5-dichloro-4-[(4,4-difluorocyclohexyl)-[(3R)-2-oxopyrrolidin-3-yl]methyl]phenyl]benzoate?
The IUPAC name of methyl 4-[3,5-dichloro-4-[(4,4-difluorocyclohexyl)-[(3R)-2-oxopyrrolidin-3-yl]methyl]phenyl]benzoate (CID 68953807) is methyl 4-[3,5-dichloro-4-[(4,4-difluorocyclohexyl)-[(3R)-2-oxopyrrolidin-3-yl]methyl]phenyl]benzoate.
What is the SMILES notation for methyl 4-[3,5-dichloro-4-[(4,4-difluorocyclohexyl)-[(3R)-2-oxopyrrolidin-3-yl]methyl]phenyl]benzoate?
The canonical SMILES for methyl 4-[3,5-dichloro-4-[(4,4-difluorocyclohexyl)-[(3R)-2-oxopyrrolidin-3-yl]methyl]phenyl]benzoate is COC(=O)c1ccc(-c2cc(Cl)c(C(C3CCC(F)(F)CC3)[C@H]3CCNC3=O)c(Cl)c2)cc1.
What is the InChIKey of methyl 4-[3,5-dichloro-4-[(4,4-difluorocyclohexyl)-[(3R)-2-oxopyrrolidin-3-yl]methyl]phenyl]benzoate?
The InChIKey is HCBOPZAFFKFHIK-ITUIMRKVSA-N. The full InChI is InChI=1S/C25H25Cl2F2NO3/c1-33-24(32)16-4-2-14(3-5-16)17-12-19(26)22(20(27)13-17)21(18-8-11-30-23(18)31)15-6-9-25(28,29)10-7-15/h2-5,12-13,15,18,21H,6-11H2,1H3,(H,30,31)/t18-,21?/m1/s1.
What are the key properties of methyl 4-[3,5-dichloro-4-[(4,4-difluorocyclohexyl)-[(3R)-2-oxopyrrolidin-3-yl]methyl]phenyl]benzoate?
methyl 4-[3,5-dichloro-4-[(4,4-difluorocyclohexyl)-[(3R)-2-oxopyrrolidin-3-yl]methyl]phenyl]benzoate has a molecular weight of 496.38 g/mol, XLogP of 6.49, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3,5-dichloro-4-[(4,4-difluorocyclohexyl)-[(3R)-2-oxopyrrolidin-3-yl]methyl]phenyl]benzoate is sourced from PubChem (CID 68953807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).