(2S)-N-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide

C19H16Cl2F6N4O — CID 146217667

IUPAC(2S)-N-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide
SMILESO=C(NCCc1ccc(C(F)(F)F)c(Cl)c1)[C@@H]1CCCN1c1cc(Cl)nc(C(F)(F)F)n1
InChIInChI=1S/C19H16Cl2F6N4O/c20-12-8-10(3-4-11(12)18(22,23)24)5-6-28-16(32)13-2-1-7-31(13)15-9-14(21)29-17(30-15)19(25,26)27/h3-4,8-9,13H,1-2,5-7H2,(H,28,32)/t13-/m0/s1
InChIKeyRHROSUCRSZQMAQ-ZDUSSCGKSA-N
MW501.26 g/mol
LogP5.15
Rot. Bonds5

About (2S)-N-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide

(2S)-N-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide (PubChem CID 146217667) has the molecular formula C19H16Cl2F6N4O and a molecular weight of 501.26 g/mol. Its IUPAC name is (2S)-N-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide
PubChem CID146217667
Molecular FormulaC19H16Cl2F6N4O
Molecular Weight501.26 g/mol
Exact Mass500.06
IUPAC Name(2S)-N-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide
SMILESO=C(NCCc1ccc(C(F)(F)F)c(Cl)c1)[C@@H]1CCCN1c1cc(Cl)nc(C(F)(F)F)n1
InChIInChI=1S/C19H16Cl2F6N4O/c20-12-8-10(3-4-11(12)18(22,23)24)5-6-28-16(32)13-2-1-7-31(13)15-9-14(21)29-17(30-15)19(25,26)27/h3-4,8-9,13H,1-2,5-7H2,(H,28,32)/t13-/m0/s1
InChIKeyRHROSUCRSZQMAQ-ZDUSSCGKSA-N
XLogP5.15
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.26
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-[2-(4-cyanophenyl)ethyl]-1-[6-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide
CID 90654564
(2R)-N-[2-(4-cyanophenyl)ethyl]-1-[6-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide
CID 90654565
US9815796, Example 110
CID 139268041
US9815796, Example 96
CID 139268027
2-(2-Chloro-6-fluorophenyl)-N-[(3S4R)-4-[(dimethylamino)methyl]-1-(pyrimidin-4-YL)pyrrolidin-3-YL]acetamide
CID 91922854
2-chloro-4-fluoro-N-(2-{[2-methyl-6-(pyrrolidin-1-yl)pyrimidin-4-yl]amino}ethyl)benzamide
CID 45502685
N-[(1R)-2-({6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl}amino)-1-phenylethyl]-2,2,2-trifluoroacetamide
CID 51036597
(2R)-2-[[2-[(3-chlorophenyl)methylamino]-6-pyrrol-1-ylpyrimidin-4-yl]amino]-N-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3-cyclohexylpropanamide
CID 59122220
(2R)-2-[[2-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-4-yl]amino]-4-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]pentanamide
CID 59122243
2-amino-4-[2-chloro-4-(trifluoromethyl)phenyl]-N-propan-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide
CID 59275975
N-[2-[[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1-phenylethyl]-2,2,2-trifluoroacetamide
CID 75602923
(S)-1-{6-Chloro-2-[1-(4-fluorophenyl)ethylamino]pyrimidin-4-yl}pyrrolidin-2-one
CID 86659383

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide (CID 146217667) is (2S)-N-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide is O=C(NCCc1ccc(C(F)(F)F)c(Cl)c1)[C@@H]1CCCN1c1cc(Cl)nc(C(F)(F)F)n1.
What is the InChIKey of (2S)-N-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide?
The InChIKey is RHROSUCRSZQMAQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H16Cl2F6N4O/c20-12-8-10(3-4-11(12)18(22,23)24)5-6-28-16(32)13-2-1-7-31(13)15-9-14(21)29-17(30-15)19(25,26)27/h3-4,8-9,13H,1-2,5-7H2,(H,28,32)/t13-/m0/s1.
What are the key properties of (2S)-N-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide?
(2S)-N-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide has a molecular weight of 501.26 g/mol, XLogP of 5.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 146217667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).