N-[(3S,4R)-4-(1-methylimidazol-2-yl)-1-[[2-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolidin-3-yl]acetamide

C17H20F3N5O — CID 154783591

IUPACN-[(3S,4R)-4-(1-methylimidazol-2-yl)-1-[[2-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolidin-3-yl]acetamide
SMILESCC(=O)N[C@@H]1CN(Cc2cccnc2C(F)(F)F)C[C@H]1c1nccn1C
InChIInChI=1S/C17H20F3N5O/c1-11(26)23-14-10-25(9-13(14)16-22-6-7-24(16)2)8-12-4-3-5-21-15(12)17(18,19)20/h3-7,13-14H,8-10H2,1-2H3,(H,23,26)/t13-,14-/m1/s1
InChIKeyMDTFCQYGOPBYBT-ZIAGYGMSSA-N
MW367.38 g/mol
LogP1.94
Rot. Bonds4

About N-[(3S,4R)-4-(1-methylimidazol-2-yl)-1-[[2-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolidin-3-yl]acetamide

N-[(3S,4R)-4-(1-methylimidazol-2-yl)-1-[[2-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolidin-3-yl]acetamide (PubChem CID 154783591) has the molecular formula C17H20F3N5O and a molecular weight of 367.38 g/mol. Its IUPAC name is N-[(3S,4R)-4-(1-methylimidazol-2-yl)-1-[[2-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-[(3S,4R)-4-(1-methylimidazol-2-yl)-1-[[2-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolidin-3-yl]acetamide
PubChem CID154783591
Molecular FormulaC17H20F3N5O
Molecular Weight367.38 g/mol
Exact Mass367.16
IUPAC NameN-[(3S,4R)-4-(1-methylimidazol-2-yl)-1-[[2-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolidin-3-yl]acetamide
SMILESCC(=O)N[C@@H]1CN(Cc2cccnc2C(F)(F)F)C[C@H]1c1nccn1C
InChIInChI=1S/C17H20F3N5O/c1-11(26)23-14-10-25(9-13(14)16-22-6-7-24(16)2)8-12-4-3-5-21-15(12)17(18,19)20/h3-7,13-14H,8-10H2,1-2H3,(H,23,26)/t13-,14-/m1/s1
InChIKeyMDTFCQYGOPBYBT-ZIAGYGMSSA-N
XLogP1.94
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.38
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-4-(1-methylimidazol-2-yl)-1-[[2-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolidin-3-yl]acetamide?
The IUPAC name of N-[(3S,4R)-4-(1-methylimidazol-2-yl)-1-[[2-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolidin-3-yl]acetamide (CID 154783591) is N-[(3S,4R)-4-(1-methylimidazol-2-yl)-1-[[2-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolidin-3-yl]acetamide.
What is the SMILES notation for N-[(3S,4R)-4-(1-methylimidazol-2-yl)-1-[[2-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolidin-3-yl]acetamide?
The canonical SMILES for N-[(3S,4R)-4-(1-methylimidazol-2-yl)-1-[[2-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolidin-3-yl]acetamide is CC(=O)N[C@@H]1CN(Cc2cccnc2C(F)(F)F)C[C@H]1c1nccn1C.
What is the InChIKey of N-[(3S,4R)-4-(1-methylimidazol-2-yl)-1-[[2-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolidin-3-yl]acetamide?
The InChIKey is MDTFCQYGOPBYBT-ZIAGYGMSSA-N. The full InChI is InChI=1S/C17H20F3N5O/c1-11(26)23-14-10-25(9-13(14)16-22-6-7-24(16)2)8-12-4-3-5-21-15(12)17(18,19)20/h3-7,13-14H,8-10H2,1-2H3,(H,23,26)/t13-,14-/m1/s1.
What are the key properties of N-[(3S,4R)-4-(1-methylimidazol-2-yl)-1-[[2-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolidin-3-yl]acetamide?
N-[(3S,4R)-4-(1-methylimidazol-2-yl)-1-[[2-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolidin-3-yl]acetamide has a molecular weight of 367.38 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-4-(1-methylimidazol-2-yl)-1-[[2-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolidin-3-yl]acetamide is sourced from PubChem (CID 154783591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).