(2R,4R)-4-benzyl-N-[2-[4-(4-fluorophenoxy)phenyl]-2-methylsulfonylacetyl]pyrrolidine-2-carboxamide

C27H27FN2O5S — CID 67374868

IUPAC(2R,4R)-4-benzyl-N-[2-[4-(4-fluorophenoxy)phenyl]-2-methylsulfonylacetyl]pyrrolidine-2-carboxamide
SMILESCS(=O)(=O)C(C(=O)NC(=O)[C@H]1C[C@@H](Cc2ccccc2)CN1)c1ccc(Oc2ccc(F)cc2)cc1
InChIInChI=1S/C27H27FN2O5S/c1-36(33,34)25(20-7-11-22(12-8-20)35-23-13-9-21(28)10-14-23)27(32)30-26(31)24-16-19(17-29-24)15-18-5-3-2-4-6-18/h2-14,19,24-25,29H,15-17H2,1H3,(H,30,31,32)/t19-,24-,25?/m1/s1
InChIKeyTYAXJEVPSKBIEM-MBXNTFAVSA-N
MW510.59 g/mol
LogP3.57
Rot. Bonds8

About (2R,4R)-4-benzyl-N-[2-[4-(4-fluorophenoxy)phenyl]-2-methylsulfonylacetyl]pyrrolidine-2-carboxamide

(2R,4R)-4-benzyl-N-[2-[4-(4-fluorophenoxy)phenyl]-2-methylsulfonylacetyl]pyrrolidine-2-carboxamide (PubChem CID 67374868) has the molecular formula C27H27FN2O5S and a molecular weight of 510.59 g/mol. Its IUPAC name is (2R,4R)-4-benzyl-N-[2-[4-(4-fluorophenoxy)phenyl]-2-methylsulfonylacetyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R,4R)-4-benzyl-N-[2-[4-(4-fluorophenoxy)phenyl]-2-methylsulfonylacetyl]pyrrolidine-2-carboxamide
PubChem CID67374868
Molecular FormulaC27H27FN2O5S
Molecular Weight510.59 g/mol
Exact Mass510.16
IUPAC Name(2R,4R)-4-benzyl-N-[2-[4-(4-fluorophenoxy)phenyl]-2-methylsulfonylacetyl]pyrrolidine-2-carboxamide
SMILESCS(=O)(=O)C(C(=O)NC(=O)[C@H]1C[C@@H](Cc2ccccc2)CN1)c1ccc(Oc2ccc(F)cc2)cc1
InChIInChI=1S/C27H27FN2O5S/c1-36(33,34)25(20-7-11-22(12-8-20)35-23-13-9-21(28)10-14-23)27(32)30-26(31)24-16-19(17-29-24)15-18-5-3-2-4-6-18/h2-14,19,24-25,29H,15-17H2,1H3,(H,30,31,32)/t19-,24-,25?/m1/s1
InChIKeyTYAXJEVPSKBIEM-MBXNTFAVSA-N
XLogP3.57
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.59
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R,4R)-4-benzyl-N-[2-[4-(4-fluorophenoxy)phenyl]-2-methylsulfonylacetyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2R,4R)-4-benzyl-N-[2-[4-(4-fluorophenoxy)phenyl]-2-methylsulfonylacetyl]pyrrolidine-2-carboxamide (CID 67374868) is (2R,4R)-4-benzyl-N-[2-[4-(4-fluorophenoxy)phenyl]-2-methylsulfonylacetyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R,4R)-4-benzyl-N-[2-[4-(4-fluorophenoxy)phenyl]-2-methylsulfonylacetyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2R,4R)-4-benzyl-N-[2-[4-(4-fluorophenoxy)phenyl]-2-methylsulfonylacetyl]pyrrolidine-2-carboxamide is CS(=O)(=O)C(C(=O)NC(=O)[C@H]1C[C@@H](Cc2ccccc2)CN1)c1ccc(Oc2ccc(F)cc2)cc1.
What is the InChIKey of (2R,4R)-4-benzyl-N-[2-[4-(4-fluorophenoxy)phenyl]-2-methylsulfonylacetyl]pyrrolidine-2-carboxamide?
The InChIKey is TYAXJEVPSKBIEM-MBXNTFAVSA-N. The full InChI is InChI=1S/C27H27FN2O5S/c1-36(33,34)25(20-7-11-22(12-8-20)35-23-13-9-21(28)10-14-23)27(32)30-26(31)24-16-19(17-29-24)15-18-5-3-2-4-6-18/h2-14,19,24-25,29H,15-17H2,1H3,(H,30,31,32)/t19-,24-,25?/m1/s1.
What are the key properties of (2R,4R)-4-benzyl-N-[2-[4-(4-fluorophenoxy)phenyl]-2-methylsulfonylacetyl]pyrrolidine-2-carboxamide?
(2R,4R)-4-benzyl-N-[2-[4-(4-fluorophenoxy)phenyl]-2-methylsulfonylacetyl]pyrrolidine-2-carboxamide has a molecular weight of 510.59 g/mol, XLogP of 3.57, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-4-benzyl-N-[2-[4-(4-fluorophenoxy)phenyl]-2-methylsulfonylacetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 67374868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).