(3R)-3-amino-1-[(2S)-2-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one

C20H21F6N5O — CID 45271794

About (3R)-3-amino-1-[(2S)-2-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one

(3R)-3-amino-1-[(2S)-2-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one (PubChem CID 45271794) has the molecular formula C20H21F6N5O and a molecular weight of 461.41 g/mol. Its IUPAC name is (3R)-3-amino-1-[(2S)-2-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one.

Molecular Properties

• Compound Name: (3R)-3-amino-1-[(2S)-2-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
• PubChem CID: 45271794
• Molecular Formula: C20H21F6N5O
• Molecular Weight: 461.41 g/mol
• Exact Mass: 461.17
• IUPAC Name: (3R)-3-amino-1-[(2S)-2-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
• SMILES: N[C@@H](CC(=O)N1CCC[C@H]1CNc1nccc(C(F)(F)F)n1)Cc1cc(F)c(F)cc1F
• InChI: InChI=1S/C20H21F6N5O/c21-14-9-16(23)15(22)7-11(14)6-12(27)8-18(32)31-5-1-2-13(31)10-29-19-28-4-3-17(30-19)20(24,25)26/h3-4,7,9,12-13H,1-2,5-6,8,10,27H2,(H,28,29,30)/t12-,13+/m1/s1
• InChIKey: CFVLTHWWHSQOCF-OLZOCXBDSA-N
• XLogP: 3.28
• TPSA: 84.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.41
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-1-[(2S)-2-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?

The IUPAC name of (3R)-3-amino-1-[(2S)-2-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one (CID 45271794) is (3R)-3-amino-1-[(2S)-2-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one.

What is the SMILES notation for (3R)-3-amino-1-[(2S)-2-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?

The canonical SMILES for (3R)-3-amino-1-[(2S)-2-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one is N[C@@H](CC(=O)N1CCC[C@H]1CNc1nccc(C(F)(F)F)n1)Cc1cc(F)c(F)cc1F.

What is the InChIKey of (3R)-3-amino-1-[(2S)-2-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?

The InChIKey is CFVLTHWWHSQOCF-OLZOCXBDSA-N. The full InChI is InChI=1S/C20H21F6N5O/c21-14-9-16(23)15(22)7-11(14)6-12(27)8-18(32)31-5-1-2-13(31)10-29-19-28-4-3-17(30-19)20(24,25)26/h3-4,7,9,12-13H,1-2,5-6,8,10,27H2,(H,28,29,30)/t12-,13+/m1/s1.

What are the key properties of (3R)-3-amino-1-[(2S)-2-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?

(3R)-3-amino-1-[(2S)-2-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one has a molecular weight of 461.41 g/mol, XLogP of 3.28, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-amino-1-[(2S)-2-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one is sourced from PubChem (CID 45271794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).