N-[1-[4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-2-phenylethyl]-N-ethyl-5-(trifluoromethyl)pyrimidin-2-amine

C25H25Cl2F3N4 — CID 67530553

IUPACN-[1-[4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-2-phenylethyl]-N-ethyl-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCCN(c1ncc(C(F)(F)F)cn1)C(Cc1ccccc1)C1CNCC1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C25H25Cl2F3N4/c1-2-34(24-32-12-18(13-33-24)25(28,29)30)23(10-16-6-4-3-5-7-16)20-15-31-14-19(20)17-8-9-21(26)22(27)11-17/h3-9,11-13,19-20,23,31H,2,10,14-15H2,1H3
InChIKeyCDEFEUYEHWIKJB-UHFFFAOYSA-N
MW509.40 g/mol
LogP6.24
Rot. Bonds7

About N-[1-[4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-2-phenylethyl]-N-ethyl-5-(trifluoromethyl)pyrimidin-2-amine

N-[1-[4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-2-phenylethyl]-N-ethyl-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 67530553) has the molecular formula C25H25Cl2F3N4 and a molecular weight of 509.40 g/mol. Its IUPAC name is N-[1-[4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-2-phenylethyl]-N-ethyl-5-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[1-[4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-2-phenylethyl]-N-ethyl-5-(trifluoromethyl)pyrimidin-2-amine
PubChem CID67530553
Molecular FormulaC25H25Cl2F3N4
Molecular Weight509.40 g/mol
Exact Mass508.14
IUPAC NameN-[1-[4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-2-phenylethyl]-N-ethyl-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCCN(c1ncc(C(F)(F)F)cn1)C(Cc1ccccc1)C1CNCC1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C25H25Cl2F3N4/c1-2-34(24-32-12-18(13-33-24)25(28,29)30)23(10-16-6-4-3-5-7-16)20-15-31-14-19(20)17-8-9-21(26)22(27)11-17/h3-9,11-13,19-20,23,31H,2,10,14-15H2,1H3
InChIKeyCDEFEUYEHWIKJB-UHFFFAOYSA-N
XLogP6.24
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.40
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-2-phenylethyl]-N-ethyl-5-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of N-[1-[4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-2-phenylethyl]-N-ethyl-5-(trifluoromethyl)pyrimidin-2-amine (CID 67530553) is N-[1-[4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-2-phenylethyl]-N-ethyl-5-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for N-[1-[4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-2-phenylethyl]-N-ethyl-5-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for N-[1-[4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-2-phenylethyl]-N-ethyl-5-(trifluoromethyl)pyrimidin-2-amine is CCN(c1ncc(C(F)(F)F)cn1)C(Cc1ccccc1)C1CNCC1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-[1-[4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-2-phenylethyl]-N-ethyl-5-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is CDEFEUYEHWIKJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25Cl2F3N4/c1-2-34(24-32-12-18(13-33-24)25(28,29)30)23(10-16-6-4-3-5-7-16)20-15-31-14-19(20)17-8-9-21(26)22(27)11-17/h3-9,11-13,19-20,23,31H,2,10,14-15H2,1H3.
What are the key properties of N-[1-[4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-2-phenylethyl]-N-ethyl-5-(trifluoromethyl)pyrimidin-2-amine?
N-[1-[4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-2-phenylethyl]-N-ethyl-5-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 509.40 g/mol, XLogP of 6.24, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-2-phenylethyl]-N-ethyl-5-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 67530553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).