(2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]pyrrolidine-2-carboxamide

C25H21F3N4O4S — CID 122685757

IUPAC(2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]pyrrolidine-2-carboxamide
SMILESO=C(NCc1cccc(-c2cnc(C(F)(F)F)nc2)c1)[C@@H]1CCCN1S(=O)(=O)c1cc2ccccc2o1
InChIInChI=1S/C25H21F3N4O4S/c26-25(27,28)24-30-14-19(15-31-24)17-7-3-5-16(11-17)13-29-23(33)20-8-4-10-32(20)37(34,35)22-12-18-6-1-2-9-21(18)36-22/h1-3,5-7,9,11-12,14-15,20H,4,8,10,13H2,(H,29,33)/t20-/m0/s1
InChIKeyRODLVSUCGLUDOJ-FQEVSTJZSA-N
MW530.53 g/mol
LogP4.38
Rot. Bonds6

About (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]pyrrolidine-2-carboxamide

(2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 122685757) has the molecular formula C25H21F3N4O4S and a molecular weight of 530.53 g/mol. Its IUPAC name is (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID122685757
Molecular FormulaC25H21F3N4O4S
Molecular Weight530.53 g/mol
Exact Mass530.12
IUPAC Name(2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]pyrrolidine-2-carboxamide
SMILESO=C(NCc1cccc(-c2cnc(C(F)(F)F)nc2)c1)[C@@H]1CCCN1S(=O)(=O)c1cc2ccccc2o1
InChIInChI=1S/C25H21F3N4O4S/c26-25(27,28)24-30-14-19(15-31-24)17-7-3-5-16(11-17)13-29-23(33)20-8-4-10-32(20)37(34,35)22-12-18-6-1-2-9-21(18)36-22/h1-3,5-7,9,11-12,14-15,20H,4,8,10,13H2,(H,29,33)/t20-/m0/s1
InChIKeyRODLVSUCGLUDOJ-FQEVSTJZSA-N
XLogP4.38
TPSA105.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.53
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]pyrrolidine-2-carboxamide (CID 122685757) is (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]pyrrolidine-2-carboxamide is O=C(NCc1cccc(-c2cnc(C(F)(F)F)nc2)c1)[C@@H]1CCCN1S(=O)(=O)c1cc2ccccc2o1.
What is the InChIKey of (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is RODLVSUCGLUDOJ-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H21F3N4O4S/c26-25(27,28)24-30-14-19(15-31-24)17-7-3-5-16(11-17)13-29-23(33)20-8-4-10-32(20)37(34,35)22-12-18-6-1-2-9-21(18)36-22/h1-3,5-7,9,11-12,14-15,20H,4,8,10,13H2,(H,29,33)/t20-/m0/s1.
What are the key properties of (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]pyrrolidine-2-carboxamide?
(2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 530.53 g/mol, XLogP of 4.38, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 122685757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).