2-[4-(4-methylpiperazin-1-yl)phenyl]-N-[(3R)-1-[5-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]acetamide

C23H28F3N5O — CID 146302608

IUPAC2-[4-(4-methylpiperazin-1-yl)phenyl]-N-[(3R)-1-[5-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]acetamide
SMILESCN1CCN(c2ccc(CC(=O)N[C@@H]3CCN(c4cncc(C(F)(F)F)c4)C3)cc2)CC1
InChIInChI=1S/C23H28F3N5O/c1-29-8-10-30(11-9-29)20-4-2-17(3-5-20)12-22(32)28-19-6-7-31(16-19)21-13-18(14-27-15-21)23(24,25)26/h2-5,13-15,19H,6-12,16H2,1H3,(H,28,32)/t19-/m1/s1
InChIKeyIOIUFCRHMXKKJO-LJQANCHMSA-N
MW447.51 g/mol
LogP2.79
Rot. Bonds5

About 2-[4-(4-methylpiperazin-1-yl)phenyl]-N-[(3R)-1-[5-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]acetamide

2-[4-(4-methylpiperazin-1-yl)phenyl]-N-[(3R)-1-[5-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]acetamide (PubChem CID 146302608) has the molecular formula C23H28F3N5O and a molecular weight of 447.51 g/mol. Its IUPAC name is 2-[4-(4-methylpiperazin-1-yl)phenyl]-N-[(3R)-1-[5-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]acetamide.

Molecular Properties

Compound Name2-[4-(4-methylpiperazin-1-yl)phenyl]-N-[(3R)-1-[5-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]acetamide
PubChem CID146302608
Molecular FormulaC23H28F3N5O
Molecular Weight447.51 g/mol
Exact Mass447.22
IUPAC Name2-[4-(4-methylpiperazin-1-yl)phenyl]-N-[(3R)-1-[5-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]acetamide
SMILESCN1CCN(c2ccc(CC(=O)N[C@@H]3CCN(c4cncc(C(F)(F)F)c4)C3)cc2)CC1
InChIInChI=1S/C23H28F3N5O/c1-29-8-10-30(11-9-29)20-4-2-17(3-5-20)12-22(32)28-19-6-7-31(16-19)21-13-18(14-27-15-21)23(24,25)26/h2-5,13-15,19H,6-12,16H2,1H3,(H,28,32)/t19-/m1/s1
InChIKeyIOIUFCRHMXKKJO-LJQANCHMSA-N
XLogP2.79
TPSA51.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

2-(dimethylamino)-N-[(3R)-1-[5-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]acetamide
CID 146302811
2-(3-chloro-5-fluorophenyl)-N-[1-[5-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]acetamide
CID 146302661
2-(4-propan-2-ylphenyl)-N-[1-[5-(trifluoromethyl)-3-pyridinyl]azetidin-3-yl]acetamide
CID 146302614
2-(4-cyclopropylphenyl)-N-[1-[5-(2-hydroxypropan-2-yl)-3-pyridinyl]pyrrolidin-3-yl]acetamide
CID 146302548
(2R)-2-[4-(2-methylpropyl)phenyl]-N-[(3R)-1-[5-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]propanamide
CID 146302646
2-[4-(trifluoromethyl)phenyl]-N-[1-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]acetamide
CID 146302539
N-[(3R)-1-(5-methyl-3-pyridinyl)pyrrolidin-3-yl]-2-[4-(2,2,2-trifluoroethoxy)phenyl]acetamide
CID 165019445
2-amino-2-(4-cyclopropylphenyl)-N-[(3R)-1-[5-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]acetamide
CID 153395147
2-(4-cyclopropylphenyl)-2-(dimethylamino)-N-[1-[5-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]acetamide;hydrochloride
CID 146302777
N-[(3R)-1-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]-2-(4-propan-2-ylphenyl)acetamide
CID 146302602
2-(1-methylindol-5-yl)-N-[(3R)-1-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]acetamide
CID 146302783
2-(2H-benzotriazol-5-yl)-N-[(3R)-1-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]acetamide
CID 146302708

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methylpiperazin-1-yl)phenyl]-N-[(3R)-1-[5-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]acetamide?
The IUPAC name of 2-[4-(4-methylpiperazin-1-yl)phenyl]-N-[(3R)-1-[5-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]acetamide (CID 146302608) is 2-[4-(4-methylpiperazin-1-yl)phenyl]-N-[(3R)-1-[5-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]acetamide.
What is the SMILES notation for 2-[4-(4-methylpiperazin-1-yl)phenyl]-N-[(3R)-1-[5-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]acetamide?
The canonical SMILES for 2-[4-(4-methylpiperazin-1-yl)phenyl]-N-[(3R)-1-[5-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]acetamide is CN1CCN(c2ccc(CC(=O)N[C@@H]3CCN(c4cncc(C(F)(F)F)c4)C3)cc2)CC1.
What is the InChIKey of 2-[4-(4-methylpiperazin-1-yl)phenyl]-N-[(3R)-1-[5-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]acetamide?
The InChIKey is IOIUFCRHMXKKJO-LJQANCHMSA-N. The full InChI is InChI=1S/C23H28F3N5O/c1-29-8-10-30(11-9-29)20-4-2-17(3-5-20)12-22(32)28-19-6-7-31(16-19)21-13-18(14-27-15-21)23(24,25)26/h2-5,13-15,19H,6-12,16H2,1H3,(H,28,32)/t19-/m1/s1.
What are the key properties of 2-[4-(4-methylpiperazin-1-yl)phenyl]-N-[(3R)-1-[5-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]acetamide?
2-[4-(4-methylpiperazin-1-yl)phenyl]-N-[(3R)-1-[5-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]acetamide has a molecular weight of 447.51 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methylpiperazin-1-yl)phenyl]-N-[(3R)-1-[5-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]acetamide is sourced from PubChem (CID 146302608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).