2-[(R)-(3-chloro-4-fluorophenyl)-(8,8-difluoro-3-bicyclo[3.2.1]octanyl)methyl]-3-oxopiperazine-1-carboxamide

C20H23ClF3N3O2 — CID 166045510

IUPAC2-[(R)-(3-chloro-4-fluorophenyl)-(8,8-difluoro-3-bicyclo[3.2.1]octanyl)methyl]-3-oxopiperazine-1-carboxamide
SMILESNC(=O)N1CCNC(=O)C1[C@@H](c1ccc(F)c(Cl)c1)C1CC2CCC(C1)C2(F)F
InChIInChI=1S/C20H23ClF3N3O2/c21-14-9-10(1-4-15(14)22)16(17-18(28)26-5-6-27(17)19(25)29)11-7-12-2-3-13(8-11)20(12,23)24/h1,4,9,11-13,16-17H,2-3,5-8H2,(H2,25,29)(H,26,28)/t11?,12?,13?,16-,17?/m0/s1
InChIKeyVTLURVBPPNEYBR-JPVQUXCTSA-N
MW429.87 g/mol
LogP3.51
Rot. Bonds3

About 2-[(R)-(3-chloro-4-fluorophenyl)-(8,8-difluoro-3-bicyclo[3.2.1]octanyl)methyl]-3-oxopiperazine-1-carboxamide

2-[(R)-(3-chloro-4-fluorophenyl)-(8,8-difluoro-3-bicyclo[3.2.1]octanyl)methyl]-3-oxopiperazine-1-carboxamide (PubChem CID 166045510) has the molecular formula C20H23ClF3N3O2 and a molecular weight of 429.87 g/mol. Its IUPAC name is 2-[(R)-(3-chloro-4-fluorophenyl)-(8,8-difluoro-3-bicyclo[3.2.1]octanyl)methyl]-3-oxopiperazine-1-carboxamide.

Molecular Properties

Compound Name2-[(R)-(3-chloro-4-fluorophenyl)-(8,8-difluoro-3-bicyclo[3.2.1]octanyl)methyl]-3-oxopiperazine-1-carboxamide
PubChem CID166045510
Molecular FormulaC20H23ClF3N3O2
Molecular Weight429.87 g/mol
Exact Mass429.14
IUPAC Name2-[(R)-(3-chloro-4-fluorophenyl)-(8,8-difluoro-3-bicyclo[3.2.1]octanyl)methyl]-3-oxopiperazine-1-carboxamide
SMILESNC(=O)N1CCNC(=O)C1[C@@H](c1ccc(F)c(Cl)c1)C1CC2CCC(C1)C2(F)F
InChIInChI=1S/C20H23ClF3N3O2/c21-14-9-10(1-4-15(14)22)16(17-18(28)26-5-6-27(17)19(25)29)11-7-12-2-3-13(8-11)20(12,23)24/h1,4,9,11-13,16-17H,2-3,5-8H2,(H2,25,29)(H,26,28)/t11?,12?,13?,16-,17?/m0/s1
InChIKeyVTLURVBPPNEYBR-JPVQUXCTSA-N
XLogP3.51
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.87
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(R)-(3-chloro-4-fluorophenyl)-(8,8-difluoro-3-bicyclo[3.2.1]octanyl)methyl]-3-oxopiperazine-1-carboxamide?
The IUPAC name of 2-[(R)-(3-chloro-4-fluorophenyl)-(8,8-difluoro-3-bicyclo[3.2.1]octanyl)methyl]-3-oxopiperazine-1-carboxamide (CID 166045510) is 2-[(R)-(3-chloro-4-fluorophenyl)-(8,8-difluoro-3-bicyclo[3.2.1]octanyl)methyl]-3-oxopiperazine-1-carboxamide.
What is the SMILES notation for 2-[(R)-(3-chloro-4-fluorophenyl)-(8,8-difluoro-3-bicyclo[3.2.1]octanyl)methyl]-3-oxopiperazine-1-carboxamide?
The canonical SMILES for 2-[(R)-(3-chloro-4-fluorophenyl)-(8,8-difluoro-3-bicyclo[3.2.1]octanyl)methyl]-3-oxopiperazine-1-carboxamide is NC(=O)N1CCNC(=O)C1[C@@H](c1ccc(F)c(Cl)c1)C1CC2CCC(C1)C2(F)F.
What is the InChIKey of 2-[(R)-(3-chloro-4-fluorophenyl)-(8,8-difluoro-3-bicyclo[3.2.1]octanyl)methyl]-3-oxopiperazine-1-carboxamide?
The InChIKey is VTLURVBPPNEYBR-JPVQUXCTSA-N. The full InChI is InChI=1S/C20H23ClF3N3O2/c21-14-9-10(1-4-15(14)22)16(17-18(28)26-5-6-27(17)19(25)29)11-7-12-2-3-13(8-11)20(12,23)24/h1,4,9,11-13,16-17H,2-3,5-8H2,(H2,25,29)(H,26,28)/t11?,12?,13?,16-,17?/m0/s1.
What are the key properties of 2-[(R)-(3-chloro-4-fluorophenyl)-(8,8-difluoro-3-bicyclo[3.2.1]octanyl)methyl]-3-oxopiperazine-1-carboxamide?
2-[(R)-(3-chloro-4-fluorophenyl)-(8,8-difluoro-3-bicyclo[3.2.1]octanyl)methyl]-3-oxopiperazine-1-carboxamide has a molecular weight of 429.87 g/mol, XLogP of 3.51, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(R)-(3-chloro-4-fluorophenyl)-(8,8-difluoro-3-bicyclo[3.2.1]octanyl)methyl]-3-oxopiperazine-1-carboxamide is sourced from PubChem (CID 166045510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).