N-[[4-(3,4-dichlorophenyl)pyrrolidin-3-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-amine

C16H15Cl2F3N4 — CID 67531473

IUPACN-[[4-(3,4-dichlorophenyl)pyrrolidin-3-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-amine
SMILESFC(F)(F)c1cc(NCC2CNCC2c2ccc(Cl)c(Cl)c2)ncn1
InChIInChI=1S/C16H15Cl2F3N4/c17-12-2-1-9(3-13(12)18)11-7-22-5-10(11)6-23-15-4-14(16(19,20)21)24-8-25-15/h1-4,8,10-11,22H,5-7H2,(H,23,24,25)
InChIKeyVUXGHCXQPQICOJ-UHFFFAOYSA-N
MW391.22 g/mol
LogP4.22
Rot. Bonds4

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

N-[[4-(3,4-dichlorophenyl)pyrrolidin-3-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-amine (PubChem CID 67531473) has the molecular formula C16H15Cl2F3N4 and a molecular weight of 391.22 g/mol. Its IUPAC name is N-[[4-(3,4-dichlorophenyl)pyrrolidin-3-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-[[4-(3,4-dichlorophenyl)pyrrolidin-3-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-amine
PubChem CID67531473
Molecular FormulaC16H15Cl2F3N4
Molecular Weight391.22 g/mol
Exact Mass390.06
IUPAC NameN-[[4-(3,4-dichlorophenyl)pyrrolidin-3-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-amine
SMILESFC(F)(F)c1cc(NCC2CNCC2c2ccc(Cl)c(Cl)c2)ncn1
InChIInChI=1S/C16H15Cl2F3N4/c17-12-2-1-9(3-13(12)18)11-7-22-5-10(11)6-23-15-4-14(16(19,20)21)24-8-25-15/h1-4,8,10-11,22H,5-7H2,(H,23,24,25)
InChIKeyVUXGHCXQPQICOJ-UHFFFAOYSA-N
XLogP4.22
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.22
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(3,4-dichlorophenyl)pyrrolidin-3-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-amine?
The IUPAC name of N-[[4-(3,4-dichlorophenyl)pyrrolidin-3-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-amine (CID 67531473) is N-[[4-(3,4-dichlorophenyl)pyrrolidin-3-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-amine.
What is the SMILES notation for N-[[4-(3,4-dichlorophenyl)pyrrolidin-3-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-amine?
The canonical SMILES for N-[[4-(3,4-dichlorophenyl)pyrrolidin-3-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-amine is FC(F)(F)c1cc(NCC2CNCC2c2ccc(Cl)c(Cl)c2)ncn1.
What is the InChIKey of N-[[4-(3,4-dichlorophenyl)pyrrolidin-3-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-amine?
The InChIKey is VUXGHCXQPQICOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Cl2F3N4/c17-12-2-1-9(3-13(12)18)11-7-22-5-10(11)6-23-15-4-14(16(19,20)21)24-8-25-15/h1-4,8,10-11,22H,5-7H2,(H,23,24,25).
What are the key properties of N-[[4-(3,4-dichlorophenyl)pyrrolidin-3-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-amine?
N-[[4-(3,4-dichlorophenyl)pyrrolidin-3-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-amine has a molecular weight of 391.22 g/mol, XLogP of 4.22, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3,4-dichlorophenyl)pyrrolidin-3-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-amine is sourced from PubChem (CID 67531473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).