(3R,4S)-1-(6-phenylpyrimidin-4-yl)-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine

C20H17F3N4 — CID 23647106

IUPAC(3R,4S)-1-(6-phenylpyrimidin-4-yl)-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine
SMILESN[C@H]1CN(c2cc(-c3ccccc3)ncn2)C[C@@H]1c1cc(F)c(F)cc1F
InChIInChI=1S/C20H17F3N4/c21-15-7-17(23)16(22)6-13(15)14-9-27(10-18(14)24)20-8-19(25-11-26-20)12-4-2-1-3-5-12/h1-8,11,14,18H,9-10,24H2/t14-,18+/m1/s1
InChIKeyVMMSXEPJIRGODV-KDOFPFPSSA-N
MW370.38 g/mol
LogP3.49
Rot. Bonds3

About (3R,4S)-1-(6-phenylpyrimidin-4-yl)-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine

(3R,4S)-1-(6-phenylpyrimidin-4-yl)-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine (PubChem CID 23647106) has the molecular formula C20H17F3N4 and a molecular weight of 370.38 g/mol. Its IUPAC name is (3R,4S)-1-(6-phenylpyrimidin-4-yl)-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine.

Molecular Properties

Compound Name(3R,4S)-1-(6-phenylpyrimidin-4-yl)-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine
PubChem CID23647106
Molecular FormulaC20H17F3N4
Molecular Weight370.38 g/mol
Exact Mass370.14
IUPAC Name(3R,4S)-1-(6-phenylpyrimidin-4-yl)-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine
SMILESN[C@H]1CN(c2cc(-c3ccccc3)ncn2)C[C@@H]1c1cc(F)c(F)cc1F
InChIInChI=1S/C20H17F3N4/c21-15-7-17(23)16(22)6-13(15)14-9-27(10-18(14)24)20-8-19(25-11-26-20)12-4-2-1-3-5-12/h1-8,11,14,18H,9-10,24H2/t14-,18+/m1/s1
InChIKeyVMMSXEPJIRGODV-KDOFPFPSSA-N
XLogP3.49
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.38
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-(6-phenylpyrimidin-4-yl)-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine?
The IUPAC name of (3R,4S)-1-(6-phenylpyrimidin-4-yl)-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine (CID 23647106) is (3R,4S)-1-(6-phenylpyrimidin-4-yl)-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine.
What is the SMILES notation for (3R,4S)-1-(6-phenylpyrimidin-4-yl)-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine?
The canonical SMILES for (3R,4S)-1-(6-phenylpyrimidin-4-yl)-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine is N[C@H]1CN(c2cc(-c3ccccc3)ncn2)C[C@@H]1c1cc(F)c(F)cc1F.
What is the InChIKey of (3R,4S)-1-(6-phenylpyrimidin-4-yl)-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine?
The InChIKey is VMMSXEPJIRGODV-KDOFPFPSSA-N. The full InChI is InChI=1S/C20H17F3N4/c21-15-7-17(23)16(22)6-13(15)14-9-27(10-18(14)24)20-8-19(25-11-26-20)12-4-2-1-3-5-12/h1-8,11,14,18H,9-10,24H2/t14-,18+/m1/s1.
What are the key properties of (3R,4S)-1-(6-phenylpyrimidin-4-yl)-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine?
(3R,4S)-1-(6-phenylpyrimidin-4-yl)-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine has a molecular weight of 370.38 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-(6-phenylpyrimidin-4-yl)-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine is sourced from PubChem (CID 23647106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).