5-cyclopropyl-4-[[(1R,5S)-8-[(1R)-1-(3,5-dichlorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide

C27H31Cl2FN2O4S — CID 118120409

IUPAC5-cyclopropyl-4-[[(1R,5S)-8-[(1R)-1-(3,5-dichlorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide
SMILESC[C@H](c1cc(Cl)cc(Cl)c1)N1[C@@H]2CC[C@H]1CC(COc1cc(F)c(C(=O)NS(C)(=O)=O)cc1C1CC1)C2
InChIInChI=1S/C27H31Cl2FN2O4S/c1-15(18-9-19(28)11-20(29)10-18)32-21-5-6-22(32)8-16(7-21)14-36-26-13-25(30)24(12-23(26)17-3-4-17)27(33)31-37(2,34)35/h9-13,15-17,21-22H,3-8,14H2,1-2H3,(H,31,33)/t15-,16?,21-,22+/m1/s1
InChIKeyMVEPDUKIVTZGJC-RZHVVMAZSA-N
MW569.53 g/mol
LogP6.08
Rot. Bonds8

About 5-cyclopropyl-4-[[(1R,5S)-8-[(1R)-1-(3,5-dichlorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide

5-cyclopropyl-4-[[(1R,5S)-8-[(1R)-1-(3,5-dichlorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide (PubChem CID 118120409) has the molecular formula C27H31Cl2FN2O4S and a molecular weight of 569.53 g/mol. Its IUPAC name is 5-cyclopropyl-4-[[(1R,5S)-8-[(1R)-1-(3,5-dichlorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide.

Molecular Properties

Compound Name5-cyclopropyl-4-[[(1R,5S)-8-[(1R)-1-(3,5-dichlorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide
PubChem CID118120409
Molecular FormulaC27H31Cl2FN2O4S
Molecular Weight569.53 g/mol
Exact Mass568.14
IUPAC Name5-cyclopropyl-4-[[(1R,5S)-8-[(1R)-1-(3,5-dichlorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide
SMILESC[C@H](c1cc(Cl)cc(Cl)c1)N1[C@@H]2CC[C@H]1CC(COc1cc(F)c(C(=O)NS(C)(=O)=O)cc1C1CC1)C2
InChIInChI=1S/C27H31Cl2FN2O4S/c1-15(18-9-19(28)11-20(29)10-18)32-21-5-6-22(32)8-16(7-21)14-36-26-13-25(30)24(12-23(26)17-3-4-17)27(33)31-37(2,34)35/h9-13,15-17,21-22H,3-8,14H2,1-2H3,(H,31,33)/t15-,16?,21-,22+/m1/s1
InChIKeyMVEPDUKIVTZGJC-RZHVVMAZSA-N
XLogP6.08
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.53
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-4-[[(1R,5S)-8-[(1R)-1-(3,5-dichlorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide?
The IUPAC name of 5-cyclopropyl-4-[[(1R,5S)-8-[(1R)-1-(3,5-dichlorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide (CID 118120409) is 5-cyclopropyl-4-[[(1R,5S)-8-[(1R)-1-(3,5-dichlorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide.
What is the SMILES notation for 5-cyclopropyl-4-[[(1R,5S)-8-[(1R)-1-(3,5-dichlorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide?
The canonical SMILES for 5-cyclopropyl-4-[[(1R,5S)-8-[(1R)-1-(3,5-dichlorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide is C[C@H](c1cc(Cl)cc(Cl)c1)N1[C@@H]2CC[C@H]1CC(COc1cc(F)c(C(=O)NS(C)(=O)=O)cc1C1CC1)C2.
What is the InChIKey of 5-cyclopropyl-4-[[(1R,5S)-8-[(1R)-1-(3,5-dichlorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide?
The InChIKey is MVEPDUKIVTZGJC-RZHVVMAZSA-N. The full InChI is InChI=1S/C27H31Cl2FN2O4S/c1-15(18-9-19(28)11-20(29)10-18)32-21-5-6-22(32)8-16(7-21)14-36-26-13-25(30)24(12-23(26)17-3-4-17)27(33)31-37(2,34)35/h9-13,15-17,21-22H,3-8,14H2,1-2H3,(H,31,33)/t15-,16?,21-,22+/m1/s1.
What are the key properties of 5-cyclopropyl-4-[[(1R,5S)-8-[(1R)-1-(3,5-dichlorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide?
5-cyclopropyl-4-[[(1R,5S)-8-[(1R)-1-(3,5-dichlorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide has a molecular weight of 569.53 g/mol, XLogP of 6.08, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-4-[[(1R,5S)-8-[(1R)-1-(3,5-dichlorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide is sourced from PubChem (CID 118120409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).