1-(5-chlorothiophen-2-yl)sulfonyl-N-[[2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide

C21H18ClF3N4O3S2 — CID 77451319

IUPAC1-(5-chlorothiophen-2-yl)sulfonyl-N-[[2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
SMILESO=C(NCc1ccnc(-c2ccc(C(F)(F)F)cc2)n1)C1CCCN1S(=O)(=O)c1ccc(Cl)s1
InChIInChI=1S/C21H18ClF3N4O3S2/c22-17-7-8-18(33-17)34(31,32)29-11-1-2-16(29)20(30)27-12-15-9-10-26-19(28-15)13-3-5-14(6-4-13)21(23,24)25/h3-10,16H,1-2,11-12H2,(H,27,30)
InChIKeyDJSUJOVIBMFRTF-UHFFFAOYSA-N
MW530.98 g/mol
LogP4.35
Rot. Bonds6

About 1-(5-chlorothiophen-2-yl)sulfonyl-N-[[2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide

1-(5-chlorothiophen-2-yl)sulfonyl-N-[[2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide (PubChem CID 77451319) has the molecular formula C21H18ClF3N4O3S2 and a molecular weight of 530.98 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)sulfonyl-N-[[2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-(5-chlorothiophen-2-yl)sulfonyl-N-[[2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
PubChem CID77451319
Molecular FormulaC21H18ClF3N4O3S2
Molecular Weight530.98 g/mol
Exact Mass530.05
IUPAC Name1-(5-chlorothiophen-2-yl)sulfonyl-N-[[2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
SMILESO=C(NCc1ccnc(-c2ccc(C(F)(F)F)cc2)n1)C1CCCN1S(=O)(=O)c1ccc(Cl)s1
InChIInChI=1S/C21H18ClF3N4O3S2/c22-17-7-8-18(33-17)34(31,32)29-11-1-2-16(29)20(30)27-12-15-9-10-26-19(28-15)13-3-5-14(6-4-13)21(23,24)25/h3-10,16H,1-2,11-12H2,(H,27,30)
InChIKeyDJSUJOVIBMFRTF-UHFFFAOYSA-N
XLogP4.35
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.98
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(5-chlorothiophen-2-yl)sulfonyl-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide
CID 24672059
(2S)-N-[[2-(4-benzylpiperazin-1-yl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]-1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carboxamide
CID 66832602
1-[(2S)-1-(5-chlorothiophen-2-yl)sulfonylpyrrolidin-2-yl]-3-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]propan-1-one
CID 153220318
(2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[[2,4-difluoro-3-[4-(trifluoromethyl)phenoxy]phenyl]methyl]pyrrolidine-2-carboxamide
CID 118413771
1-(5-chlorothiophen-2-yl)sulfonyl-N-[(2-fluorophenyl)methyl]pyrrolidine-2-carboxamide
CID 42937620
1-(5-chlorothiophen-2-yl)sulfonyl-N-[[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]-2,5-dihydropyrrole-2-carboxamide
CID 77193790
(2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[[2-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]methyl]pyrrolidine-2-carboxamide
CID 118467196
1-(5-chlorothiophen-2-yl)sulfonyl-4,4-difluoro-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
CID 91402835
(2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[(4-hydroxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 118467207
(2S)-1-(5-chlorothiophen-2-yl)sulfonyl-4,4-difluoro-N-[[2-(2-pyrrolidin-1-ylethoxy)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
CID 88576641
(2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[[2-(dimethylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]-4,4-difluoropyrrolidine-2-carboxamide
CID 88576733
(2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide
CID 122696170

Frequently Asked Questions

What is the IUPAC name of 1-(5-chlorothiophen-2-yl)sulfonyl-N-[[2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-(5-chlorothiophen-2-yl)sulfonyl-N-[[2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide (CID 77451319) is 1-(5-chlorothiophen-2-yl)sulfonyl-N-[[2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-(5-chlorothiophen-2-yl)sulfonyl-N-[[2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-(5-chlorothiophen-2-yl)sulfonyl-N-[[2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide is O=C(NCc1ccnc(-c2ccc(C(F)(F)F)cc2)n1)C1CCCN1S(=O)(=O)c1ccc(Cl)s1.
What is the InChIKey of 1-(5-chlorothiophen-2-yl)sulfonyl-N-[[2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is DJSUJOVIBMFRTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF3N4O3S2/c22-17-7-8-18(33-17)34(31,32)29-11-1-2-16(29)20(30)27-12-15-9-10-26-19(28-15)13-3-5-14(6-4-13)21(23,24)25/h3-10,16H,1-2,11-12H2,(H,27,30).
What are the key properties of 1-(5-chlorothiophen-2-yl)sulfonyl-N-[[2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide?
1-(5-chlorothiophen-2-yl)sulfonyl-N-[[2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 530.98 g/mol, XLogP of 4.35, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chlorothiophen-2-yl)sulfonyl-N-[[2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 77451319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).