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

C19H17ClF6N4O — CID 145433482

IUPAC(2S)-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidine-2-carboxamide
SMILESO=C(NCCc1ccc(C(F)(F)F)cc1)[C@@H]1CCCN1c1cc(Cl)nc(C(F)(F)F)n1
InChIInChI=1S/C19H17ClF6N4O/c20-14-10-15(29-17(28-14)19(24,25)26)30-9-1-2-13(30)16(31)27-8-7-11-3-5-12(6-4-11)18(21,22)23/h3-6,10,13H,1-2,7-9H2,(H,27,31)/t13-/m0/s1
InChIKeyJBSXPCJWFYZWPU-ZDUSSCGKSA-N
MW466.81 g/mol
LogP4.50
Rot. Bonds5

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

(2S)-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 145433482) has the molecular formula C19H17ClF6N4O and a molecular weight of 466.81 g/mol. Its IUPAC name is (2S)-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidine-2-carboxamide
PubChem CID145433482
Molecular FormulaC19H17ClF6N4O
Molecular Weight466.81 g/mol
Exact Mass466.10
IUPAC Name(2S)-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidine-2-carboxamide
SMILESO=C(NCCc1ccc(C(F)(F)F)cc1)[C@@H]1CCCN1c1cc(Cl)nc(C(F)(F)F)n1
InChIInChI=1S/C19H17ClF6N4O/c20-14-10-15(29-17(28-14)19(24,25)26)30-9-1-2-13(30)16(31)27-8-7-11-3-5-12(6-4-11)18(21,22)23/h3-6,10,13H,1-2,7-9H2,(H,27,31)/t13-/m0/s1
InChIKeyJBSXPCJWFYZWPU-ZDUSSCGKSA-N
XLogP4.50
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.81
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

8M7Ewm4fye
CID 72188645
(2S)-N-[2-(4-cyanophenyl)ethyl]-1-[6-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]azetidine-2-carboxamide
CID 90654566
(2S)-N-[2-(4-cyanophenyl)ethyl]-1-[6-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]piperidine-2-carboxamide
CID 90654563
(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
(2R)-N-[2-(4-cyanophenyl)ethyl]-1-[6-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]azetidine-2-carboxamide
CID 90654567
(2S,5R)-7-methyl-2-[4-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]-1,7-diazaspiro[4.4]nonan-6-one
CID 72548337
(2S)-1-[4-(2-chloroanilino)pyrimidin-2-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 134796376
1-[(4-pyrimidin-5-ylphenyl)methyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 134801553
N-(2,2-difluoroethyl)-1-[(4-pyrimidin-5-ylphenyl)methyl]pyrrolidine-2-carboxamide
CID 134801680
N-(2-{[2-methyl-6-(pyrrolidin-1-yl)pyrimidin-4-yl]amino}ethyl)-2-phenylacetamide
CID 45502704
2-(4-chlorophenyl)-N-(2-((6-(ethylamino)-2-methylpyrimidin-4-yl)amino)ethyl)acetamide
CID 45502731

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 145433482) is (2S)-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidine-2-carboxamide is O=C(NCCc1ccc(C(F)(F)F)cc1)[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-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidine-2-carboxamide?
The InChIKey is JBSXPCJWFYZWPU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H17ClF6N4O/c20-14-10-15(29-17(28-14)19(24,25)26)30-9-1-2-13(30)16(31)27-8-7-11-3-5-12(6-4-11)18(21,22)23/h3-6,10,13H,1-2,7-9H2,(H,27,31)/t13-/m0/s1.
What are the key properties of (2S)-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidine-2-carboxamide?
(2S)-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 466.81 g/mol, XLogP of 4.50, 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-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 145433482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).