(2S,4R)-N-[2-(dimethylamino)ethyl]-4-(4-methylpyrimidin-2-yl)sulfanyl-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide

C22H28F3N5OS — CID 42441080

IUPAC(2S,4R)-N-[2-(dimethylamino)ethyl]-4-(4-methylpyrimidin-2-yl)sulfanyl-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCc1ccnc(S[C@@H]2C[C@@H](C(=O)NCCN(C)C)N(Cc3ccccc3C(F)(F)F)C2)n1
InChIInChI=1S/C22H28F3N5OS/c1-15-8-9-27-21(28-15)32-17-12-19(20(31)26-10-11-29(2)3)30(14-17)13-16-6-4-5-7-18(16)22(23,24)25/h4-9,17,19H,10-14H2,1-3H3,(H,26,31)/t17-,19+/m1/s1
InChIKeyHLWDQTWSEPADDP-MJGOQNOKSA-N
MW467.56 g/mol
LogP3.22
Rot. Bonds8

About (2S,4R)-N-[2-(dimethylamino)ethyl]-4-(4-methylpyrimidin-2-yl)sulfanyl-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-N-[2-(dimethylamino)ethyl]-4-(4-methylpyrimidin-2-yl)sulfanyl-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 42441080) has the molecular formula C22H28F3N5OS and a molecular weight of 467.56 g/mol. Its IUPAC name is (2S,4R)-N-[2-(dimethylamino)ethyl]-4-(4-methylpyrimidin-2-yl)sulfanyl-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[2-(dimethylamino)ethyl]-4-(4-methylpyrimidin-2-yl)sulfanyl-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID42441080
Molecular FormulaC22H28F3N5OS
Molecular Weight467.56 g/mol
Exact Mass467.20
IUPAC Name(2S,4R)-N-[2-(dimethylamino)ethyl]-4-(4-methylpyrimidin-2-yl)sulfanyl-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCc1ccnc(S[C@@H]2C[C@@H](C(=O)NCCN(C)C)N(Cc3ccccc3C(F)(F)F)C2)n1
InChIInChI=1S/C22H28F3N5OS/c1-15-8-9-27-21(28-15)32-17-12-19(20(31)26-10-11-29(2)3)30(14-17)13-16-6-4-5-7-18(16)22(23,24)25/h4-9,17,19H,10-14H2,1-3H3,(H,26,31)/t17-,19+/m1/s1
InChIKeyHLWDQTWSEPADDP-MJGOQNOKSA-N
XLogP3.22
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.56
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-Dodecyl-2-[2-(4-fluoro-benzylsulfanyl)-4-oxo-5-pyrimidin-5-ylmethyl-4H-pyrimidin-1-yl]-acetamide
CID 18470090
2-[2-(4-Fluoro-benzylsulfanyl)-4-oxo-5-pyrimidin-5-ylmethyl-4H-pyrimidin-1-yl]-N-heptyl-acetamide
CID 18470303
2-[2-(4-Fluoro-benzylsulfanyl)-4-oxo-5-pyrimidin-5-ylmethyl-4H-pyrimidin-1-yl]-N-octyl-acetamide
CID 18470527
N-[3-(diethylamino)propyl]-2-{[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}acetamide
CID 3144678
2-[4-Phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-pyrrolidin-1-ylpropan-1-one
CID 3145657
N-cyclohexyl-2-{2-[(2-fluorobenzyl)thio]-3H-imidazo[4,5-c]pyridin-3-yl}butanamide
CID 15945484
N-cyclohexyl-2-{2-[(3-fluorobenzyl)thio]-3H-imidazo[4,5-c]pyridin-3-yl}butanamide
CID 15945487
N-cyclohexyl-2-{2-[(3-methylbenzyl)thio]-3H-imidazo[4,5-c]pyridin-3-yl}butanamide
CID 15945489
N-cyclopentyl-2-{2-[(3-methylbenzyl)thio]-3H-imidazo[4,5-c]pyridin-3-yl}butanamide
CID 15945567
N-(2-Amino-4-methyl-pyrimidin-5-ylmethyl)-2-[3-(2,2-difluoro-2-phenyl-ethylamino)-6-methyl-2-oxo-2H-pyrazin-1-yl]-acetamide
CID 44272674
(R)-3-amino-1-((S)-2-((4-(trifluoromethyl)pyrimidin-2-ylamino)methyl)pyrrolidin-1-yl)-4-(2,4,5-trifluorophenyl)butan-1-one
CID 45271794
N-(2,3-dimethylphenyl)-2-[(2-pyrimidin-2-ylsulfanylacetyl)amino]acetamide
CID 16305123

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[2-(dimethylamino)ethyl]-4-(4-methylpyrimidin-2-yl)sulfanyl-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-[2-(dimethylamino)ethyl]-4-(4-methylpyrimidin-2-yl)sulfanyl-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 42441080) is (2S,4R)-N-[2-(dimethylamino)ethyl]-4-(4-methylpyrimidin-2-yl)sulfanyl-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-[2-(dimethylamino)ethyl]-4-(4-methylpyrimidin-2-yl)sulfanyl-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[2-(dimethylamino)ethyl]-4-(4-methylpyrimidin-2-yl)sulfanyl-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide is Cc1ccnc(S[C@@H]2C[C@@H](C(=O)NCCN(C)C)N(Cc3ccccc3C(F)(F)F)C2)n1.
What is the InChIKey of (2S,4R)-N-[2-(dimethylamino)ethyl]-4-(4-methylpyrimidin-2-yl)sulfanyl-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is HLWDQTWSEPADDP-MJGOQNOKSA-N. The full InChI is InChI=1S/C22H28F3N5OS/c1-15-8-9-27-21(28-15)32-17-12-19(20(31)26-10-11-29(2)3)30(14-17)13-16-6-4-5-7-18(16)22(23,24)25/h4-9,17,19H,10-14H2,1-3H3,(H,26,31)/t17-,19+/m1/s1.
What are the key properties of (2S,4R)-N-[2-(dimethylamino)ethyl]-4-(4-methylpyrimidin-2-yl)sulfanyl-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide?
(2S,4R)-N-[2-(dimethylamino)ethyl]-4-(4-methylpyrimidin-2-yl)sulfanyl-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 467.56 g/mol, XLogP of 3.22, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[2-(dimethylamino)ethyl]-4-(4-methylpyrimidin-2-yl)sulfanyl-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 42441080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).