N-[1-[(4-nitrophenyl)methyl]pyrrolidin-3-yl]-6-(trifluoromethyl)pyrimidin-4-amine

C16H16F3N5O2 — CID 172893141

IUPACN-[1-[(4-nitrophenyl)methyl]pyrrolidin-3-yl]-6-(trifluoromethyl)pyrimidin-4-amine
SMILESO=[N+]([O-])c1ccc(CN2CCC(Nc3cc(C(F)(F)F)ncn3)C2)cc1
InChIInChI=1S/C16H16F3N5O2/c17-16(18,19)14-7-15(21-10-20-14)22-12-5-6-23(9-12)8-11-1-3-13(4-2-11)24(25)26/h1-4,7,10,12H,5-6,8-9H2,(H,20,21,22)
InChIKeyHSZRHWVOHHXQIX-UHFFFAOYSA-N
MW367.33 g/mol
LogP3.09
Rot. Bonds5

About N-[1-[(4-nitrophenyl)methyl]pyrrolidin-3-yl]-6-(trifluoromethyl)pyrimidin-4-amine

N-[1-[(4-nitrophenyl)methyl]pyrrolidin-3-yl]-6-(trifluoromethyl)pyrimidin-4-amine (PubChem CID 172893141) 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]-6-(trifluoromethyl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-[1-[(4-nitrophenyl)methyl]pyrrolidin-3-yl]-6-(trifluoromethyl)pyrimidin-4-amine
PubChem CID172893141
Molecular FormulaC16H16F3N5O2
Molecular Weight367.33 g/mol
Exact Mass367.13
IUPAC NameN-[1-[(4-nitrophenyl)methyl]pyrrolidin-3-yl]-6-(trifluoromethyl)pyrimidin-4-amine
SMILESO=[N+]([O-])c1ccc(CN2CCC(Nc3cc(C(F)(F)F)ncn3)C2)cc1
InChIInChI=1S/C16H16F3N5O2/c17-16(18,19)14-7-15(21-10-20-14)22-12-5-6-23(9-12)8-11-1-3-13(4-2-11)24(25)26/h1-4,7,10,12H,5-6,8-9H2,(H,20,21,22)
InChIKeyHSZRHWVOHHXQIX-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'}

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Related Compounds

N-[1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]-6-(trifluoromethyl)pyrimidin-4-amine
CID 171996026
N-[1-[(4-nitrophenyl)methyl]pyrrolidin-3-yl]-4-(trifluoromethyl)pyrimidin-2-amine
CID 172893142
5-nitro-N-[1-[(4-nitrophenyl)methyl]pyrrolidin-3-yl]pyridin-2-amine
CID 56806094
N-[1-[(3-bromophenyl)methyl]pyrrolidin-3-yl]-6-(trifluoromethyl)pyrimidin-4-amine
CID 171998614
2-cyclopropyl-N-[1-[(4-nitrophenyl)methyl]pyrrolidin-3-yl]pyrimidin-4-amine
CID 172904212
N-[1-[(5-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]-6-(trifluoromethyl)pyrimidin-4-amine
CID 171995859
N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-6-(trifluoromethyl)pyrimidin-4-amine
CID 126876394
N-[1-[[2-(difluoromethoxy)phenyl]methyl]pyrrolidin-3-yl]-6-(trifluoromethyl)pyrimidin-4-amine
CID 172881664
N-[(3R)-1-[(2-chloro-4-pyridinyl)methyl]pyrrolidin-3-yl]-5-nitropyridin-2-amine
CID 95901073
N-[1-[(2,4-difluorophenyl)methyl]piperidin-4-yl]-6-(trifluoromethyl)pyrimidin-4-amine
CID 171326775
2-[6-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]amino]pyridazin-3-yl]propan-2-ol
CID 167878081
4-N,4-N-dimethyl-6-N-[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidin-4-yl]pyrimidine-4,6-diamine
CID 126877477

Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-nitrophenyl)methyl]pyrrolidin-3-yl]-6-(trifluoromethyl)pyrimidin-4-amine?
The IUPAC name of N-[1-[(4-nitrophenyl)methyl]pyrrolidin-3-yl]-6-(trifluoromethyl)pyrimidin-4-amine (CID 172893141) is N-[1-[(4-nitrophenyl)methyl]pyrrolidin-3-yl]-6-(trifluoromethyl)pyrimidin-4-amine.
What is the SMILES notation for N-[1-[(4-nitrophenyl)methyl]pyrrolidin-3-yl]-6-(trifluoromethyl)pyrimidin-4-amine?
The canonical SMILES for N-[1-[(4-nitrophenyl)methyl]pyrrolidin-3-yl]-6-(trifluoromethyl)pyrimidin-4-amine is O=[N+]([O-])c1ccc(CN2CCC(Nc3cc(C(F)(F)F)ncn3)C2)cc1.
What is the InChIKey of N-[1-[(4-nitrophenyl)methyl]pyrrolidin-3-yl]-6-(trifluoromethyl)pyrimidin-4-amine?
The InChIKey is HSZRHWVOHHXQIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N5O2/c17-16(18,19)14-7-15(21-10-20-14)22-12-5-6-23(9-12)8-11-1-3-13(4-2-11)24(25)26/h1-4,7,10,12H,5-6,8-9H2,(H,20,21,22).
What are the key properties of N-[1-[(4-nitrophenyl)methyl]pyrrolidin-3-yl]-6-(trifluoromethyl)pyrimidin-4-amine?
N-[1-[(4-nitrophenyl)methyl]pyrrolidin-3-yl]-6-(trifluoromethyl)pyrimidin-4-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]-6-(trifluoromethyl)pyrimidin-4-amine is sourced from PubChem (CID 172893141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).