(2R)-2-[5-[(4-chlorophenyl)methyl]pyrimidin-4-yl]-N-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidine-1-carboxamide

C25H24ClF3N4O — CID 25253281

IUPAC(2R)-2-[5-[(4-chlorophenyl)methyl]pyrimidin-4-yl]-N-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidine-1-carboxamide
SMILESC[C@H](NC(=O)N1CCC[C@@H]1c1ncncc1Cc1ccc(Cl)cc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H24ClF3N4O/c1-16(18-6-8-20(9-7-18)25(27,28)29)32-24(34)33-12-2-3-22(33)23-19(14-30-15-31-23)13-17-4-10-21(26)11-5-17/h4-11,14-16,22H,2-3,12-13H2,1H3,(H,32,34)/t16-,22+/m0/s1
InChIKeyOGWRCNBPISHCFT-KSFYIVLOSA-N
MW488.94 g/mol
LogP6.35
Rot. Bonds5

About (2R)-2-[5-[(4-chlorophenyl)methyl]pyrimidin-4-yl]-N-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidine-1-carboxamide

(2R)-2-[5-[(4-chlorophenyl)methyl]pyrimidin-4-yl]-N-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidine-1-carboxamide (PubChem CID 25253281) has the molecular formula C25H24ClF3N4O and a molecular weight of 488.94 g/mol. Its IUPAC name is (2R)-2-[5-[(4-chlorophenyl)methyl]pyrimidin-4-yl]-N-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2R)-2-[5-[(4-chlorophenyl)methyl]pyrimidin-4-yl]-N-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidine-1-carboxamide
PubChem CID25253281
Molecular FormulaC25H24ClF3N4O
Molecular Weight488.94 g/mol
Exact Mass488.16
IUPAC Name(2R)-2-[5-[(4-chlorophenyl)methyl]pyrimidin-4-yl]-N-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidine-1-carboxamide
SMILESC[C@H](NC(=O)N1CCC[C@@H]1c1ncncc1Cc1ccc(Cl)cc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H24ClF3N4O/c1-16(18-6-8-20(9-7-18)25(27,28)29)32-24(34)33-12-2-3-22(33)23-19(14-30-15-31-23)13-17-4-10-21(26)11-5-17/h4-11,14-16,22H,2-3,12-13H2,1H3,(H,32,34)/t16-,22+/m0/s1
InChIKeyOGWRCNBPISHCFT-KSFYIVLOSA-N
XLogP6.35
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.94
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[5-[(4-chlorophenyl)methyl]pyrimidin-4-yl]-N-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidine-1-carboxamide?
The IUPAC name of (2R)-2-[5-[(4-chlorophenyl)methyl]pyrimidin-4-yl]-N-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidine-1-carboxamide (CID 25253281) is (2R)-2-[5-[(4-chlorophenyl)methyl]pyrimidin-4-yl]-N-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for (2R)-2-[5-[(4-chlorophenyl)methyl]pyrimidin-4-yl]-N-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidine-1-carboxamide?
The canonical SMILES for (2R)-2-[5-[(4-chlorophenyl)methyl]pyrimidin-4-yl]-N-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidine-1-carboxamide is C[C@H](NC(=O)N1CCC[C@@H]1c1ncncc1Cc1ccc(Cl)cc1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (2R)-2-[5-[(4-chlorophenyl)methyl]pyrimidin-4-yl]-N-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidine-1-carboxamide?
The InChIKey is OGWRCNBPISHCFT-KSFYIVLOSA-N. The full InChI is InChI=1S/C25H24ClF3N4O/c1-16(18-6-8-20(9-7-18)25(27,28)29)32-24(34)33-12-2-3-22(33)23-19(14-30-15-31-23)13-17-4-10-21(26)11-5-17/h4-11,14-16,22H,2-3,12-13H2,1H3,(H,32,34)/t16-,22+/m0/s1.
What are the key properties of (2R)-2-[5-[(4-chlorophenyl)methyl]pyrimidin-4-yl]-N-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidine-1-carboxamide?
(2R)-2-[5-[(4-chlorophenyl)methyl]pyrimidin-4-yl]-N-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidine-1-carboxamide has a molecular weight of 488.94 g/mol, XLogP of 6.35, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[5-[(4-chlorophenyl)methyl]pyrimidin-4-yl]-N-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 25253281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).