(2S)-1-[4-(trifluoromethoxy)phenyl]sulfonyl-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide

C24H20F6N4O4S — CID 87172846

IUPAC(2S)-1-[4-(trifluoromethoxy)phenyl]sulfonyl-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
SMILESO=C(NCc1cc(-c2ccc(C(F)(F)F)cc2)ncn1)[C@@H]1CCCN1S(=O)(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C24H20F6N4O4S/c25-23(26,27)16-5-3-15(4-6-16)20-12-17(32-14-33-20)13-31-22(35)21-2-1-11-34(21)39(36,37)19-9-7-18(8-10-19)38-24(28,29)30/h3-10,12,14,21H,1-2,11,13H2,(H,31,35)/t21-/m0/s1
InChIKeyLSWIQMQLDSWDRH-NRFANRHFSA-N
MW574.50 g/mol
LogP4.53
Rot. Bonds7

About (2S)-1-[4-(trifluoromethoxy)phenyl]sulfonyl-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide

(2S)-1-[4-(trifluoromethoxy)phenyl]sulfonyl-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide (PubChem CID 87172846) has the molecular formula C24H20F6N4O4S and a molecular weight of 574.50 g/mol. Its IUPAC name is (2S)-1-[4-(trifluoromethoxy)phenyl]sulfonyl-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[4-(trifluoromethoxy)phenyl]sulfonyl-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
PubChem CID87172846
Molecular FormulaC24H20F6N4O4S
Molecular Weight574.50 g/mol
Exact Mass574.11
IUPAC Name(2S)-1-[4-(trifluoromethoxy)phenyl]sulfonyl-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
SMILESO=C(NCc1cc(-c2ccc(C(F)(F)F)cc2)ncn1)[C@@H]1CCCN1S(=O)(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C24H20F6N4O4S/c25-23(26,27)16-5-3-15(4-6-16)20-12-17(32-14-33-20)13-31-22(35)21-2-1-11-34(21)39(36,37)19-9-7-18(8-10-19)38-24(28,29)30/h3-10,12,14,21H,1-2,11,13H2,(H,31,35)/t21-/m0/s1
InChIKeyLSWIQMQLDSWDRH-NRFANRHFSA-N
XLogP4.53
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.50
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-(trifluoromethoxy)phenyl]sulfonyl-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[4-(trifluoromethoxy)phenyl]sulfonyl-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide (CID 87172846) is (2S)-1-[4-(trifluoromethoxy)phenyl]sulfonyl-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[4-(trifluoromethoxy)phenyl]sulfonyl-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[4-(trifluoromethoxy)phenyl]sulfonyl-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide is O=C(NCc1cc(-c2ccc(C(F)(F)F)cc2)ncn1)[C@@H]1CCCN1S(=O)(=O)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of (2S)-1-[4-(trifluoromethoxy)phenyl]sulfonyl-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is LSWIQMQLDSWDRH-NRFANRHFSA-N. The full InChI is InChI=1S/C24H20F6N4O4S/c25-23(26,27)16-5-3-15(4-6-16)20-12-17(32-14-33-20)13-31-22(35)21-2-1-11-34(21)39(36,37)19-9-7-18(8-10-19)38-24(28,29)30/h3-10,12,14,21H,1-2,11,13H2,(H,31,35)/t21-/m0/s1.
What are the key properties of (2S)-1-[4-(trifluoromethoxy)phenyl]sulfonyl-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide?
(2S)-1-[4-(trifluoromethoxy)phenyl]sulfonyl-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 574.50 g/mol, XLogP of 4.53, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-(trifluoromethoxy)phenyl]sulfonyl-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 87172846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).