2-(4-nitroanilino)-4-pyrrolidin-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide

C23H21F3N6O3 — CID 10117035

IUPAC2-(4-nitroanilino)-4-pyrrolidin-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide
SMILESO=C(NCc1ccc(C(F)(F)F)cc1)c1cnc(Nc2ccc([N+](=O)[O-])cc2)nc1N1CCCC1
InChIInChI=1S/C23H21F3N6O3/c24-23(25,26)16-5-3-15(4-6-16)13-27-21(33)19-14-28-22(30-20(19)31-11-1-2-12-31)29-17-7-9-18(10-8-17)32(34)35/h3-10,14H,1-2,11-13H2,(H,27,33)(H,28,29,30)
InChIKeyMYZRJCILQWQODX-UHFFFAOYSA-N
MW486.45 g/mol
LogP4.68
Rot. Bonds7

About 2-(4-nitroanilino)-4-pyrrolidin-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide

2-(4-nitroanilino)-4-pyrrolidin-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide (PubChem CID 10117035) has the molecular formula C23H21F3N6O3 and a molecular weight of 486.45 g/mol. Its IUPAC name is 2-(4-nitroanilino)-4-pyrrolidin-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(4-nitroanilino)-4-pyrrolidin-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide
PubChem CID10117035
Molecular FormulaC23H21F3N6O3
Molecular Weight486.45 g/mol
Exact Mass486.16
IUPAC Name2-(4-nitroanilino)-4-pyrrolidin-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide
SMILESO=C(NCc1ccc(C(F)(F)F)cc1)c1cnc(Nc2ccc([N+](=O)[O-])cc2)nc1N1CCCC1
InChIInChI=1S/C23H21F3N6O3/c24-23(25,26)16-5-3-15(4-6-16)13-27-21(33)19-14-28-22(30-20(19)31-11-1-2-12-31)29-17-7-9-18(10-8-17)32(34)35/h3-10,14H,1-2,11-13H2,(H,27,33)(H,28,29,30)
InChIKeyMYZRJCILQWQODX-UHFFFAOYSA-N
XLogP4.68
TPSA113.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.45
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-nitroanilino)-4-pyrrolidin-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide?
The IUPAC name of 2-(4-nitroanilino)-4-pyrrolidin-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide (CID 10117035) is 2-(4-nitroanilino)-4-pyrrolidin-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-(4-nitroanilino)-4-pyrrolidin-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide?
The canonical SMILES for 2-(4-nitroanilino)-4-pyrrolidin-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide is O=C(NCc1ccc(C(F)(F)F)cc1)c1cnc(Nc2ccc([N+](=O)[O-])cc2)nc1N1CCCC1.
What is the InChIKey of 2-(4-nitroanilino)-4-pyrrolidin-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide?
The InChIKey is MYZRJCILQWQODX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N6O3/c24-23(25,26)16-5-3-15(4-6-16)13-27-21(33)19-14-28-22(30-20(19)31-11-1-2-12-31)29-17-7-9-18(10-8-17)32(34)35/h3-10,14H,1-2,11-13H2,(H,27,33)(H,28,29,30).
What are the key properties of 2-(4-nitroanilino)-4-pyrrolidin-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide?
2-(4-nitroanilino)-4-pyrrolidin-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide has a molecular weight of 486.45 g/mol, XLogP of 4.68, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitroanilino)-4-pyrrolidin-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 10117035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).