N-[[1-[2-(2,4-dichlorophenyl)-6-oxo-1-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]pyrrolidin-3-yl]amino]-N-hydroxymethanamine oxide

C22H20Cl2F3N5O3 — CID 162584154

IUPACN-[[1-[2-(2,4-dichlorophenyl)-6-oxo-1-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]pyrrolidin-3-yl]amino]-N-hydroxymethanamine oxide
SMILESC[N+]([O-])(O)NC1CCN(c2cc(=O)n(-c3ccc(C(F)(F)F)cc3)c(-c3ccc(Cl)cc3Cl)n2)C1
InChIInChI=1S/C22H20Cl2F3N5O3/c1-32(34,35)29-15-8-9-30(12-15)19-11-20(33)31(16-5-2-13(3-6-16)22(25,26)27)21(28-19)17-7-4-14(23)10-18(17)24/h2-7,10-11,15,29,34H,8-9,12H2,1H3
InChIKeyOSQIKVIUBSBBMR-UHFFFAOYSA-N
MW530.33 g/mol
LogP4.64
Rot. Bonds5

About N-[[1-[2-(2,4-dichlorophenyl)-6-oxo-1-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]pyrrolidin-3-yl]amino]-N-hydroxymethanamine oxide

N-[[1-[2-(2,4-dichlorophenyl)-6-oxo-1-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]pyrrolidin-3-yl]amino]-N-hydroxymethanamine oxide (PubChem CID 162584154) has the molecular formula C22H20Cl2F3N5O3 and a molecular weight of 530.33 g/mol. Its IUPAC name is N-[[1-[2-(2,4-dichlorophenyl)-6-oxo-1-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]pyrrolidin-3-yl]amino]-N-hydroxymethanamine oxide.

Molecular Properties

Compound NameN-[[1-[2-(2,4-dichlorophenyl)-6-oxo-1-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]pyrrolidin-3-yl]amino]-N-hydroxymethanamine oxide
PubChem CID162584154
Molecular FormulaC22H20Cl2F3N5O3
Molecular Weight530.33 g/mol
Exact Mass529.09
IUPAC NameN-[[1-[2-(2,4-dichlorophenyl)-6-oxo-1-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]pyrrolidin-3-yl]amino]-N-hydroxymethanamine oxide
SMILESC[N+]([O-])(O)NC1CCN(c2cc(=O)n(-c3ccc(C(F)(F)F)cc3)c(-c3ccc(Cl)cc3Cl)n2)C1
InChIInChI=1S/C22H20Cl2F3N5O3/c1-32(34,35)29-15-8-9-30(12-15)19-11-20(33)31(16-5-2-13(3-6-16)22(25,26)27)21(28-19)17-7-4-14(23)10-18(17)24/h2-7,10-11,15,29,34H,8-9,12H2,1H3
InChIKeyOSQIKVIUBSBBMR-UHFFFAOYSA-N
XLogP4.64
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.33
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-(2,4-dichlorophenyl)-6-(2,6-dimethylmorpholin-4-yl)-3-[4-(trifluoromethyl)phenyl]pyrimidin-4-one
CID 69460504
[1-[2-(4-chloro-2-fluorophenyl)-6-oxo-1-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-4-yl]-ethylcarbamic acid
CID 24861834
2-(4-chloro-2-fluorophenyl)-6-[4-(2-methylpropanoyl)piperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]pyrimidin-4-one
CID 69461024
(3S)-N-[(2,4-dichlorophenyl)methyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-amine;hydrochloride
CID 87635490
[1-[4-(4-chloro-2-methylphenyl)-6-oxo-5-[4-(trifluoromethyl)phenyl]-1,3,5-triazin-2-yl]piperidin-4-yl]-ethylcarbamic acid
CID 24861522
methyl N-[1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]carbamate
CID 106768257
(2S)-2-hydroxy-N-[(3S)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]propanamide
CID 97337783
(3R)-1-[2-methyl-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]piperidine-3-carboxylic acid
CID 99975965
1-[2-fluoro-5-(trifluoromethyl)phenyl]-N-methylpyrrolidin-3-amine
CID 63035988
5-methyl-N-[(3S)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-1H-pyrazole-4-carboxamide
CID 97214039
methyl N-[1-[6-amino-4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]carbamate
CID 102719156
2,4-dichloro-1-[4-(trifluoromethyl)phenyl]benzene
CID 54501466

Frequently Asked Questions

What is the IUPAC name of N-[[1-[2-(2,4-dichlorophenyl)-6-oxo-1-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]pyrrolidin-3-yl]amino]-N-hydroxymethanamine oxide?
The IUPAC name of N-[[1-[2-(2,4-dichlorophenyl)-6-oxo-1-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]pyrrolidin-3-yl]amino]-N-hydroxymethanamine oxide (CID 162584154) is N-[[1-[2-(2,4-dichlorophenyl)-6-oxo-1-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]pyrrolidin-3-yl]amino]-N-hydroxymethanamine oxide.
What is the SMILES notation for N-[[1-[2-(2,4-dichlorophenyl)-6-oxo-1-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]pyrrolidin-3-yl]amino]-N-hydroxymethanamine oxide?
The canonical SMILES for N-[[1-[2-(2,4-dichlorophenyl)-6-oxo-1-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]pyrrolidin-3-yl]amino]-N-hydroxymethanamine oxide is C[N+]([O-])(O)NC1CCN(c2cc(=O)n(-c3ccc(C(F)(F)F)cc3)c(-c3ccc(Cl)cc3Cl)n2)C1.
What is the InChIKey of N-[[1-[2-(2,4-dichlorophenyl)-6-oxo-1-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]pyrrolidin-3-yl]amino]-N-hydroxymethanamine oxide?
The InChIKey is OSQIKVIUBSBBMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl2F3N5O3/c1-32(34,35)29-15-8-9-30(12-15)19-11-20(33)31(16-5-2-13(3-6-16)22(25,26)27)21(28-19)17-7-4-14(23)10-18(17)24/h2-7,10-11,15,29,34H,8-9,12H2,1H3.
What are the key properties of N-[[1-[2-(2,4-dichlorophenyl)-6-oxo-1-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]pyrrolidin-3-yl]amino]-N-hydroxymethanamine oxide?
N-[[1-[2-(2,4-dichlorophenyl)-6-oxo-1-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]pyrrolidin-3-yl]amino]-N-hydroxymethanamine oxide has a molecular weight of 530.33 g/mol, XLogP of 4.64, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[2-(2,4-dichlorophenyl)-6-oxo-1-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]pyrrolidin-3-yl]amino]-N-hydroxymethanamine oxide is sourced from PubChem (CID 162584154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).