N-[1-[(4-nitrophenyl)methyl]pyrrolidin-3-yl]-4-(trifluoromethyl)pyrimidin-2-amine

C16H16F3N5O2 — CID 172893142

IUPACN-[1-[(4-nitrophenyl)methyl]pyrrolidin-3-yl]-4-(trifluoromethyl)pyrimidin-2-amine
SMILESO=[N+]([O-])c1ccc(CN2CCC(Nc3nccc(C(F)(F)F)n3)C2)cc1
InChIInChI=1S/C16H16F3N5O2/c17-16(18,19)14-5-7-20-15(22-14)21-12-6-8-23(10-12)9-11-1-3-13(4-2-11)24(25)26/h1-5,7,12H,6,8-10H2,(H,20,21,22)
InChIKeyAONKEOBAPSJLAT-UHFFFAOYSA-N
MW367.33 g/mol
LogP3.09
Rot. Bonds5

About N-[1-[(4-nitrophenyl)methyl]pyrrolidin-3-yl]-4-(trifluoromethyl)pyrimidin-2-amine

N-[1-[(4-nitrophenyl)methyl]pyrrolidin-3-yl]-4-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 172893142) has the molecular formula C16H16F3N5O2 and a molecular weight of 367.33 g/mol. Its IUPAC name is N-[1-[(4-nitrophenyl)methyl]pyrrolidin-3-yl]-4-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[1-[(4-nitrophenyl)methyl]pyrrolidin-3-yl]-4-(trifluoromethyl)pyrimidin-2-amine
PubChem CID172893142
Molecular FormulaC16H16F3N5O2
Molecular Weight367.33 g/mol
Exact Mass367.13
IUPAC NameN-[1-[(4-nitrophenyl)methyl]pyrrolidin-3-yl]-4-(trifluoromethyl)pyrimidin-2-amine
SMILESO=[N+]([O-])c1ccc(CN2CCC(Nc3nccc(C(F)(F)F)n3)C2)cc1
InChIInChI=1S/C16H16F3N5O2/c17-16(18,19)14-5-7-20-15(22-14)21-12-6-8-23(10-12)9-11-1-3-13(4-2-11)24(25)26/h1-5,7,12H,6,8-10H2,(H,20,21,22)
InChIKeyAONKEOBAPSJLAT-UHFFFAOYSA-N
XLogP3.09
TPSA84.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.33
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[1-[(4-nitrophenyl)methyl]pyrrolidin-3-yl]-4-(trifluoromethyl)pyrimidin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[1-[(4-nitrophenyl)methyl]pyrrolidin-3-yl]-6-(trifluoromethyl)pyrimidin-4-amine
CID 172893141
N-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-4-(trifluoromethyl)pyrimidin-2-amine
CID 133386927
N-[1-[(2-nitrophenyl)methyl]piperidin-3-yl]-4-(trifluoromethyl)pyrimidin-2-amine
CID 172892877
4-N,4-N-dimethyl-2-N-[1-[(4-nitrophenyl)methyl]piperidin-3-yl]pyrimidine-2,4-diamine
CID 172893174
2-cyclopropyl-N-[1-[(4-nitrophenyl)methyl]pyrrolidin-3-yl]pyrimidin-4-amine
CID 172904212
5-nitro-N-[1-[(4-nitrophenyl)methyl]pyrrolidin-3-yl]pyridin-2-amine
CID 56806094
N-[1-[(5-methyl-3-pyridinyl)methyl]piperidin-3-yl]-4-(trifluoromethyl)pyrimidin-2-amine
CID 172881633
2-N,2-N-dimethyl-4-N-[1-[(4-nitrophenyl)methyl]piperidin-4-yl]pyrimidine-2,4-diamine
CID 172904111
N-(1-cyclopentylpyrrolidin-3-yl)-4-(trifluoromethyl)pyrimidin-2-amine
CID 133292243
4-methoxy-N-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-yl]pyrimidin-2-amine
CID 171998794
N-[(3R)-1-[(2-chloro-4-pyridinyl)methyl]pyrrolidin-3-yl]-5-nitropyridin-2-amine
CID 95901073
N-[1-[[3-(2-fluoroethoxy)-4-methoxyphenyl]methyl]piperidin-4-yl]-4-(trifluoromethyl)pyrimidin-2-amine
CID 141184288

Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-nitrophenyl)methyl]pyrrolidin-3-yl]-4-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of N-[1-[(4-nitrophenyl)methyl]pyrrolidin-3-yl]-4-(trifluoromethyl)pyrimidin-2-amine (CID 172893142) is N-[1-[(4-nitrophenyl)methyl]pyrrolidin-3-yl]-4-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for N-[1-[(4-nitrophenyl)methyl]pyrrolidin-3-yl]-4-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for N-[1-[(4-nitrophenyl)methyl]pyrrolidin-3-yl]-4-(trifluoromethyl)pyrimidin-2-amine is O=[N+]([O-])c1ccc(CN2CCC(Nc3nccc(C(F)(F)F)n3)C2)cc1.
What is the InChIKey of N-[1-[(4-nitrophenyl)methyl]pyrrolidin-3-yl]-4-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is AONKEOBAPSJLAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N5O2/c17-16(18,19)14-5-7-20-15(22-14)21-12-6-8-23(10-12)9-11-1-3-13(4-2-11)24(25)26/h1-5,7,12H,6,8-10H2,(H,20,21,22).
What are the key properties of N-[1-[(4-nitrophenyl)methyl]pyrrolidin-3-yl]-4-(trifluoromethyl)pyrimidin-2-amine?
N-[1-[(4-nitrophenyl)methyl]pyrrolidin-3-yl]-4-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 367.33 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-nitrophenyl)methyl]pyrrolidin-3-yl]-4-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 172893142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).