4-methyl-N-[(3R,4S)-4-propyl-1-(4,4,4-trifluorobutyl)pyrrolidin-3-yl]pyrimidine-5-carboxamide

C17H25F3N4O — CID 72841861

IUPAC4-methyl-N-[(3R,4S)-4-propyl-1-(4,4,4-trifluorobutyl)pyrrolidin-3-yl]pyrimidine-5-carboxamide
SMILESCCC[C@H]1CN(CCCC(F)(F)F)C[C@@H]1NC(=O)c1cncnc1C
InChIInChI=1S/C17H25F3N4O/c1-3-5-13-9-24(7-4-6-17(18,19)20)10-15(13)23-16(25)14-8-21-11-22-12(14)2/h8,11,13,15H,3-7,9-10H2,1-2H3,(H,23,25)/t13-,15-/m0/s1
InChIKeyWJXXFZLLTPNADE-ZFWWWQNUSA-N
MW358.41 g/mol
LogP2.96
Rot. Bonds7

About 4-methyl-N-[(3R,4S)-4-propyl-1-(4,4,4-trifluorobutyl)pyrrolidin-3-yl]pyrimidine-5-carboxamide

4-methyl-N-[(3R,4S)-4-propyl-1-(4,4,4-trifluorobutyl)pyrrolidin-3-yl]pyrimidine-5-carboxamide (PubChem CID 72841861) has the molecular formula C17H25F3N4O and a molecular weight of 358.41 g/mol. Its IUPAC name is 4-methyl-N-[(3R,4S)-4-propyl-1-(4,4,4-trifluorobutyl)pyrrolidin-3-yl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-methyl-N-[(3R,4S)-4-propyl-1-(4,4,4-trifluorobutyl)pyrrolidin-3-yl]pyrimidine-5-carboxamide
PubChem CID72841861
Molecular FormulaC17H25F3N4O
Molecular Weight358.41 g/mol
Exact Mass358.20
IUPAC Name4-methyl-N-[(3R,4S)-4-propyl-1-(4,4,4-trifluorobutyl)pyrrolidin-3-yl]pyrimidine-5-carboxamide
SMILESCCC[C@H]1CN(CCCC(F)(F)F)C[C@@H]1NC(=O)c1cncnc1C
InChIInChI=1S/C17H25F3N4O/c1-3-5-13-9-24(7-4-6-17(18,19)20)10-15(13)23-16(25)14-8-21-11-22-12(14)2/h8,11,13,15H,3-7,9-10H2,1-2H3,(H,23,25)/t13-,15-/m0/s1
InChIKeyWJXXFZLLTPNADE-ZFWWWQNUSA-N
XLogP2.96
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.41
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(3R,4S)-4-propyl-1-(4,4,4-trifluorobutyl)pyrrolidin-3-yl]pyrimidine-5-carboxamide?
The IUPAC name of 4-methyl-N-[(3R,4S)-4-propyl-1-(4,4,4-trifluorobutyl)pyrrolidin-3-yl]pyrimidine-5-carboxamide (CID 72841861) is 4-methyl-N-[(3R,4S)-4-propyl-1-(4,4,4-trifluorobutyl)pyrrolidin-3-yl]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-methyl-N-[(3R,4S)-4-propyl-1-(4,4,4-trifluorobutyl)pyrrolidin-3-yl]pyrimidine-5-carboxamide?
The canonical SMILES for 4-methyl-N-[(3R,4S)-4-propyl-1-(4,4,4-trifluorobutyl)pyrrolidin-3-yl]pyrimidine-5-carboxamide is CCC[C@H]1CN(CCCC(F)(F)F)C[C@@H]1NC(=O)c1cncnc1C.
What is the InChIKey of 4-methyl-N-[(3R,4S)-4-propyl-1-(4,4,4-trifluorobutyl)pyrrolidin-3-yl]pyrimidine-5-carboxamide?
The InChIKey is WJXXFZLLTPNADE-ZFWWWQNUSA-N. The full InChI is InChI=1S/C17H25F3N4O/c1-3-5-13-9-24(7-4-6-17(18,19)20)10-15(13)23-16(25)14-8-21-11-22-12(14)2/h8,11,13,15H,3-7,9-10H2,1-2H3,(H,23,25)/t13-,15-/m0/s1.
What are the key properties of 4-methyl-N-[(3R,4S)-4-propyl-1-(4,4,4-trifluorobutyl)pyrrolidin-3-yl]pyrimidine-5-carboxamide?
4-methyl-N-[(3R,4S)-4-propyl-1-(4,4,4-trifluorobutyl)pyrrolidin-3-yl]pyrimidine-5-carboxamide has a molecular weight of 358.41 g/mol, XLogP of 2.96, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[(3R,4S)-4-propyl-1-(4,4,4-trifluorobutyl)pyrrolidin-3-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 72841861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).