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

C17H18F3N5O2 — CID 172892877

IUPACN-[1-[(2-nitrophenyl)methyl]piperidin-3-yl]-4-(trifluoromethyl)pyrimidin-2-amine
SMILESO=[N+]([O-])c1ccccc1CN1CCCC(Nc2nccc(C(F)(F)F)n2)C1
InChIInChI=1S/C17H18F3N5O2/c18-17(19,20)15-7-8-21-16(23-15)22-13-5-3-9-24(11-13)10-12-4-1-2-6-14(12)25(26)27/h1-2,4,6-8,13H,3,5,9-11H2,(H,21,22,23)
InChIKeyVFYBIWFEDXYKQA-UHFFFAOYSA-N
MW381.36 g/mol
LogP3.48
Rot. Bonds5

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

N-[1-[(2-nitrophenyl)methyl]piperidin-3-yl]-4-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 172892877) has the molecular formula C17H18F3N5O2 and a molecular weight of 381.36 g/mol. Its IUPAC name is N-[1-[(2-nitrophenyl)methyl]piperidin-3-yl]-4-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[1-[(2-nitrophenyl)methyl]piperidin-3-yl]-4-(trifluoromethyl)pyrimidin-2-amine
PubChem CID172892877
Molecular FormulaC17H18F3N5O2
Molecular Weight381.36 g/mol
Exact Mass381.14
IUPAC NameN-[1-[(2-nitrophenyl)methyl]piperidin-3-yl]-4-(trifluoromethyl)pyrimidin-2-amine
SMILESO=[N+]([O-])c1ccccc1CN1CCCC(Nc2nccc(C(F)(F)F)n2)C1
InChIInChI=1S/C17H18F3N5O2/c18-17(19,20)15-7-8-21-16(23-15)22-13-5-3-9-24(11-13)10-12-4-1-2-6-14(12)25(26)27/h1-2,4,6-8,13H,3,5,9-11H2,(H,21,22,23)
InChIKeyVFYBIWFEDXYKQA-UHFFFAOYSA-N
XLogP3.48
TPSA84.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.36
LogP ≤ 53.48
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-[[2-(difluoromethoxy)phenyl]methyl]piperidin-3-yl]-4-(trifluoromethyl)pyrimidin-2-amine
CID 172892926
N-[1-[(4-nitrophenyl)methyl]pyrrolidin-3-yl]-4-(trifluoromethyl)pyrimidin-2-amine
CID 172893142
N-[1-[(5-methyl-3-pyridinyl)methyl]piperidin-3-yl]-4-(trifluoromethyl)pyrimidin-2-amine
CID 172881633
N-methyl-1-[(2-nitrophenyl)methyl]pyrrolidin-3-amine;hydrochloride
CID 119905707
2-cyclopropyl-N-methyl-N-[1-[(2-nitrophenyl)methyl]piperidin-3-yl]pyrimidin-4-amine
CID 172904637
N-(1-cyclopentylpyrrolidin-3-yl)-4-(trifluoromethyl)pyrimidin-2-amine
CID 133292243
4-(azepan-1-yl)-N-[1-(naphthalen-1-ylmethyl)piperidin-3-yl]pyrimidin-2-amine
CID 23086015
4-(azepan-1-yl)-N-[1-[(2-methoxyphenyl)methyl]piperidin-3-yl]pyrimidin-2-amine
CID 23086418
4-N,4-N-dimethyl-2-N-[1-[(4-nitrophenyl)methyl]piperidin-3-yl]pyrimidine-2,4-diamine
CID 172893174
2-[1-[(2-nitrophenyl)methyl]piperidin-3-yl]acetic acid
CID 62689776
N-[1-(2-fluoroethyl)piperidin-3-yl]-3-nitropyridin-2-amine
CID 126821677
1-[(3S)-1-[(2-nitrophenyl)methyl]piperidin-3-yl]imidazolidin-2-one
CID 94792411

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2-nitrophenyl)methyl]piperidin-3-yl]-4-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of N-[1-[(2-nitrophenyl)methyl]piperidin-3-yl]-4-(trifluoromethyl)pyrimidin-2-amine (CID 172892877) is N-[1-[(2-nitrophenyl)methyl]piperidin-3-yl]-4-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for N-[1-[(2-nitrophenyl)methyl]piperidin-3-yl]-4-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for N-[1-[(2-nitrophenyl)methyl]piperidin-3-yl]-4-(trifluoromethyl)pyrimidin-2-amine is O=[N+]([O-])c1ccccc1CN1CCCC(Nc2nccc(C(F)(F)F)n2)C1.
What is the InChIKey of N-[1-[(2-nitrophenyl)methyl]piperidin-3-yl]-4-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is VFYBIWFEDXYKQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N5O2/c18-17(19,20)15-7-8-21-16(23-15)22-13-5-3-9-24(11-13)10-12-4-1-2-6-14(12)25(26)27/h1-2,4,6-8,13H,3,5,9-11H2,(H,21,22,23).
What are the key properties of N-[1-[(2-nitrophenyl)methyl]piperidin-3-yl]-4-(trifluoromethyl)pyrimidin-2-amine?
N-[1-[(2-nitrophenyl)methyl]piperidin-3-yl]-4-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 381.36 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2-nitrophenyl)methyl]piperidin-3-yl]-4-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 172892877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).