(2-tert-butylpyrimidin-5-yl)-[(2S)-2-propyl-2-(trifluoromethyl)pyrrolidin-1-yl]methanone

C17H24F3N3O — CID 164640704

IUPAC(2-tert-butylpyrimidin-5-yl)-[(2S)-2-propyl-2-(trifluoromethyl)pyrrolidin-1-yl]methanone
SMILESCCC[C@@]1(C(F)(F)F)CCCN1C(=O)c1cnc(C(C)(C)C)nc1
InChIInChI=1S/C17H24F3N3O/c1-5-7-16(17(18,19)20)8-6-9-23(16)13(24)12-10-21-14(22-11-12)15(2,3)4/h10-11H,5-9H2,1-4H3/t16-/m0/s1
InChIKeyZPIRODYFGRTCPF-INIZCTEOSA-N
MW343.39 g/mol
LogP4.11
Rot. Bonds3

About (2-tert-butylpyrimidin-5-yl)-[(2S)-2-propyl-2-(trifluoromethyl)pyrrolidin-1-yl]methanone

(2-tert-butylpyrimidin-5-yl)-[(2S)-2-propyl-2-(trifluoromethyl)pyrrolidin-1-yl]methanone (PubChem CID 164640704) has the molecular formula C17H24F3N3O and a molecular weight of 343.39 g/mol. Its IUPAC name is (2-tert-butylpyrimidin-5-yl)-[(2S)-2-propyl-2-(trifluoromethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(2-tert-butylpyrimidin-5-yl)-[(2S)-2-propyl-2-(trifluoromethyl)pyrrolidin-1-yl]methanone
PubChem CID164640704
Molecular FormulaC17H24F3N3O
Molecular Weight343.39 g/mol
Exact Mass343.19
IUPAC Name(2-tert-butylpyrimidin-5-yl)-[(2S)-2-propyl-2-(trifluoromethyl)pyrrolidin-1-yl]methanone
SMILESCCC[C@@]1(C(F)(F)F)CCCN1C(=O)c1cnc(C(C)(C)C)nc1
InChIInChI=1S/C17H24F3N3O/c1-5-7-16(17(18,19)20)8-6-9-23(16)13(24)12-10-21-14(22-11-12)15(2,3)4/h10-11H,5-9H2,1-4H3/t16-/m0/s1
InChIKeyZPIRODYFGRTCPF-INIZCTEOSA-N
XLogP4.11
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2-tert-butylpyrimidin-5-yl)-[(2S)-2-propyl-2-(trifluoromethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of (2-tert-butylpyrimidin-5-yl)-[(2S)-2-propyl-2-(trifluoromethyl)pyrrolidin-1-yl]methanone (CID 164640704) is (2-tert-butylpyrimidin-5-yl)-[(2S)-2-propyl-2-(trifluoromethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (2-tert-butylpyrimidin-5-yl)-[(2S)-2-propyl-2-(trifluoromethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (2-tert-butylpyrimidin-5-yl)-[(2S)-2-propyl-2-(trifluoromethyl)pyrrolidin-1-yl]methanone is CCC[C@@]1(C(F)(F)F)CCCN1C(=O)c1cnc(C(C)(C)C)nc1.
What is the InChIKey of (2-tert-butylpyrimidin-5-yl)-[(2S)-2-propyl-2-(trifluoromethyl)pyrrolidin-1-yl]methanone?
The InChIKey is ZPIRODYFGRTCPF-INIZCTEOSA-N. The full InChI is InChI=1S/C17H24F3N3O/c1-5-7-16(17(18,19)20)8-6-9-23(16)13(24)12-10-21-14(22-11-12)15(2,3)4/h10-11H,5-9H2,1-4H3/t16-/m0/s1.
What are the key properties of (2-tert-butylpyrimidin-5-yl)-[(2S)-2-propyl-2-(trifluoromethyl)pyrrolidin-1-yl]methanone?
(2-tert-butylpyrimidin-5-yl)-[(2S)-2-propyl-2-(trifluoromethyl)pyrrolidin-1-yl]methanone has a molecular weight of 343.39 g/mol, XLogP of 4.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-tert-butylpyrimidin-5-yl)-[(2S)-2-propyl-2-(trifluoromethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 164640704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).