(2S)-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-(2,4-dichlorophenyl)ethyl]pyrrolidine-2-carboxamide

C18H16Cl3F3N4O — CID 145433307

IUPAC(2S)-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-(2,4-dichlorophenyl)ethyl]pyrrolidine-2-carboxamide
SMILESO=C(NCCc1ccc(Cl)cc1Cl)[C@@H]1CCCN1c1cc(Cl)nc(C(F)(F)F)n1
InChIInChI=1S/C18H16Cl3F3N4O/c19-11-4-3-10(12(20)8-11)5-6-25-16(29)13-2-1-7-28(13)15-9-14(21)26-17(27-15)18(22,23)24/h3-4,8-9,13H,1-2,5-7H2,(H,25,29)/t13-/m0/s1
InChIKeyFBABZYNYJHUHCK-ZDUSSCGKSA-N
MW467.71 g/mol
LogP4.78
Rot. Bonds5

About (2S)-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-(2,4-dichlorophenyl)ethyl]pyrrolidine-2-carboxamide

(2S)-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-(2,4-dichlorophenyl)ethyl]pyrrolidine-2-carboxamide (PubChem CID 145433307) has the molecular formula C18H16Cl3F3N4O and a molecular weight of 467.71 g/mol. Its IUPAC name is (2S)-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-(2,4-dichlorophenyl)ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-(2,4-dichlorophenyl)ethyl]pyrrolidine-2-carboxamide
PubChem CID145433307
Molecular FormulaC18H16Cl3F3N4O
Molecular Weight467.71 g/mol
Exact Mass466.03
IUPAC Name(2S)-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-(2,4-dichlorophenyl)ethyl]pyrrolidine-2-carboxamide
SMILESO=C(NCCc1ccc(Cl)cc1Cl)[C@@H]1CCCN1c1cc(Cl)nc(C(F)(F)F)n1
InChIInChI=1S/C18H16Cl3F3N4O/c19-11-4-3-10(12(20)8-11)5-6-25-16(29)13-2-1-7-28(13)15-9-14(21)26-17(27-15)18(22,23)24/h3-4,8-9,13H,1-2,5-7H2,(H,25,29)/t13-/m0/s1
InChIKeyFBABZYNYJHUHCK-ZDUSSCGKSA-N
XLogP4.78
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.71
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(R)-(4-(4-(2,4-dichlorobenzylamino)pyrimidin-2-yl)piperazin-1-yl)(piperidin-2-yl)methanone
CID 11525206
(S)-(4-(4-(2,4-dichlorobenzylamino)pyrimidin-2-yl)piperazin-1-yl)(piperidin-2-yl)methanone
CID 44406335
(R)-(4-(4-(2,4-dichlorobenzylamino)pyrimidin-2-yl)piperazin-1-yl)(pyrrolidin-2-yl)methanone
CID 44406338
[8-[4-[(2,4-Dichlorophenyl)methylamino]pyrimidin-2-yl]-2,8-diazaspiro[4.5]decan-2-yl]-pyrrolidin-2-ylmethanone
CID 127045975
[8-[4-[(2,4-dichlorophenyl)methylamino]pyrimidin-2-yl]-2,8-diazaspiro[4.5]decan-2-yl]-[(2R)-pyrrolidin-2-yl]methanone
CID 127045976
[8-[4-[(2,4-dichlorophenyl)methylamino]pyrimidin-2-yl]-2,8-diazaspiro[4.5]decan-2-yl]-[(2S)-pyrrolidin-2-yl]methanone
CID 127045977
[8-[4-[(2,4-dichlorophenyl)methylamino]pyrimidin-2-yl]-2,8-diazaspiro[4.5]decan-2-yl]-[(2R)-piperidin-2-yl]methanone
CID 127045978
[8-[4-[(2,4-dichlorophenyl)methylamino]pyrimidin-2-yl]-2,8-diazaspiro[4.5]decan-2-yl]-[(2S)-piperidin-2-yl]methanone
CID 127046189
[8-[4-[(2,4-Dichlorophenyl)methyl-methylamino]pyrimidin-2-yl]-2,8-diazaspiro[4.5]decan-2-yl]-pyrrolidin-2-ylmethanone
CID 127046787
(2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(pyrimidine-2-carbonyl)pyrrolidine-2-carboxamide
CID 76072701
4-amino-1-(6-amino-5-chloropyrimidin-4-yl)-N-[(1R)-1-(4-chlorophenyl)-2,2,2-trifluoroethyl]piperidine-4-carboxamide
CID 89446682
2-(2-chlorophenyl)-N-{1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl}acetamide
CID 91908797

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-(2,4-dichlorophenyl)ethyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-(2,4-dichlorophenyl)ethyl]pyrrolidine-2-carboxamide (CID 145433307) is (2S)-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-(2,4-dichlorophenyl)ethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-(2,4-dichlorophenyl)ethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-(2,4-dichlorophenyl)ethyl]pyrrolidine-2-carboxamide is O=C(NCCc1ccc(Cl)cc1Cl)[C@@H]1CCCN1c1cc(Cl)nc(C(F)(F)F)n1.
What is the InChIKey of (2S)-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-(2,4-dichlorophenyl)ethyl]pyrrolidine-2-carboxamide?
The InChIKey is FBABZYNYJHUHCK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H16Cl3F3N4O/c19-11-4-3-10(12(20)8-11)5-6-25-16(29)13-2-1-7-28(13)15-9-14(21)26-17(27-15)18(22,23)24/h3-4,8-9,13H,1-2,5-7H2,(H,25,29)/t13-/m0/s1.
What are the key properties of (2S)-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-(2,4-dichlorophenyl)ethyl]pyrrolidine-2-carboxamide?
(2S)-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-(2,4-dichlorophenyl)ethyl]pyrrolidine-2-carboxamide has a molecular weight of 467.71 g/mol, XLogP of 4.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-(2,4-dichlorophenyl)ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 145433307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).