4-[[(2R)-1-[3-chloro-4-(trifluoromethoxy)phenyl]pyrrolidin-2-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide

C23H23ClF4N2O5S — CID 122485862

IUPAC4-[[(2R)-1-[3-chloro-4-(trifluoromethoxy)phenyl]pyrrolidin-2-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide
SMILESCS(=O)(=O)NC(=O)c1cc(C2CC2)c(OC[C@H]2CCCN2c2ccc(OC(F)(F)F)c(Cl)c2)cc1F
InChIInChI=1S/C23H23ClF4N2O5S/c1-36(32,33)29-22(31)17-10-16(13-4-5-13)21(11-19(17)25)34-12-15-3-2-8-30(15)14-6-7-20(18(24)9-14)35-23(26,27)28/h6-7,9-11,13,15H,2-5,8,12H2,1H3,(H,29,31)/t15-/m1/s1
InChIKeyUHNQMEWUEWFJTN-OAHLLOKOSA-N
MW550.96 g/mol
LogP4.99
Rot. Bonds8

About 4-[[(2R)-1-[3-chloro-4-(trifluoromethoxy)phenyl]pyrrolidin-2-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide

4-[[(2R)-1-[3-chloro-4-(trifluoromethoxy)phenyl]pyrrolidin-2-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide (PubChem CID 122485862) has the molecular formula C23H23ClF4N2O5S and a molecular weight of 550.96 g/mol. Its IUPAC name is 4-[[(2R)-1-[3-chloro-4-(trifluoromethoxy)phenyl]pyrrolidin-2-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide.

Molecular Properties

Compound Name4-[[(2R)-1-[3-chloro-4-(trifluoromethoxy)phenyl]pyrrolidin-2-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide
PubChem CID122485862
Molecular FormulaC23H23ClF4N2O5S
Molecular Weight550.96 g/mol
Exact Mass550.10
IUPAC Name4-[[(2R)-1-[3-chloro-4-(trifluoromethoxy)phenyl]pyrrolidin-2-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide
SMILESCS(=O)(=O)NC(=O)c1cc(C2CC2)c(OC[C@H]2CCCN2c2ccc(OC(F)(F)F)c(Cl)c2)cc1F
InChIInChI=1S/C23H23ClF4N2O5S/c1-36(32,33)29-22(31)17-10-16(13-4-5-13)21(11-19(17)25)34-12-15-3-2-8-30(15)14-6-7-20(18(24)9-14)35-23(26,27)28/h6-7,9-11,13,15H,2-5,8,12H2,1H3,(H,29,31)/t15-/m1/s1
InChIKeyUHNQMEWUEWFJTN-OAHLLOKOSA-N
XLogP4.99
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.96
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2R)-1-[3-chloro-4-(trifluoromethoxy)phenyl]pyrrolidin-2-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide?
The IUPAC name of 4-[[(2R)-1-[3-chloro-4-(trifluoromethoxy)phenyl]pyrrolidin-2-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide (CID 122485862) is 4-[[(2R)-1-[3-chloro-4-(trifluoromethoxy)phenyl]pyrrolidin-2-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide.
What is the SMILES notation for 4-[[(2R)-1-[3-chloro-4-(trifluoromethoxy)phenyl]pyrrolidin-2-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide?
The canonical SMILES for 4-[[(2R)-1-[3-chloro-4-(trifluoromethoxy)phenyl]pyrrolidin-2-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide is CS(=O)(=O)NC(=O)c1cc(C2CC2)c(OC[C@H]2CCCN2c2ccc(OC(F)(F)F)c(Cl)c2)cc1F.
What is the InChIKey of 4-[[(2R)-1-[3-chloro-4-(trifluoromethoxy)phenyl]pyrrolidin-2-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide?
The InChIKey is UHNQMEWUEWFJTN-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H23ClF4N2O5S/c1-36(32,33)29-22(31)17-10-16(13-4-5-13)21(11-19(17)25)34-12-15-3-2-8-30(15)14-6-7-20(18(24)9-14)35-23(26,27)28/h6-7,9-11,13,15H,2-5,8,12H2,1H3,(H,29,31)/t15-/m1/s1.
What are the key properties of 4-[[(2R)-1-[3-chloro-4-(trifluoromethoxy)phenyl]pyrrolidin-2-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide?
4-[[(2R)-1-[3-chloro-4-(trifluoromethoxy)phenyl]pyrrolidin-2-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide has a molecular weight of 550.96 g/mol, XLogP of 4.99, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R)-1-[3-chloro-4-(trifluoromethoxy)phenyl]pyrrolidin-2-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide is sourced from PubChem (CID 122485862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).