(2S)-2-[[6-butyl-2-[4-(trifluoromethyl)imidazol-1-yl]pyrimidin-4-yl]amino]-N-(3-ethoxypropyl)-4-methylpentanamide

C23H35F3N6O2 — CID 58630550

IUPAC(2S)-2-[[6-butyl-2-[4-(trifluoromethyl)imidazol-1-yl]pyrimidin-4-yl]amino]-N-(3-ethoxypropyl)-4-methylpentanamide
SMILESCCCCc1cc(N[C@@H](CC(C)C)C(=O)NCCCOCC)nc(-n2cnc(C(F)(F)F)c2)n1
InChIInChI=1S/C23H35F3N6O2/c1-5-7-9-17-13-20(31-22(29-17)32-14-19(28-15-32)23(24,25)26)30-18(12-16(3)4)21(33)27-10-8-11-34-6-2/h13-16,18H,5-12H2,1-4H3,(H,27,33)(H,29,30,31)/t18-/m0/s1
InChIKeyHTEUEEQHXLPTIT-SFHVURJKSA-N
MW484.57 g/mol
LogP4.39
Rot. Bonds14

About (2S)-2-[[6-butyl-2-[4-(trifluoromethyl)imidazol-1-yl]pyrimidin-4-yl]amino]-N-(3-ethoxypropyl)-4-methylpentanamide

(2S)-2-[[6-butyl-2-[4-(trifluoromethyl)imidazol-1-yl]pyrimidin-4-yl]amino]-N-(3-ethoxypropyl)-4-methylpentanamide (PubChem CID 58630550) has the molecular formula C23H35F3N6O2 and a molecular weight of 484.57 g/mol. Its IUPAC name is (2S)-2-[[6-butyl-2-[4-(trifluoromethyl)imidazol-1-yl]pyrimidin-4-yl]amino]-N-(3-ethoxypropyl)-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-[[6-butyl-2-[4-(trifluoromethyl)imidazol-1-yl]pyrimidin-4-yl]amino]-N-(3-ethoxypropyl)-4-methylpentanamide
PubChem CID58630550
Molecular FormulaC23H35F3N6O2
Molecular Weight484.57 g/mol
Exact Mass484.28
IUPAC Name(2S)-2-[[6-butyl-2-[4-(trifluoromethyl)imidazol-1-yl]pyrimidin-4-yl]amino]-N-(3-ethoxypropyl)-4-methylpentanamide
SMILESCCCCc1cc(N[C@@H](CC(C)C)C(=O)NCCCOCC)nc(-n2cnc(C(F)(F)F)c2)n1
InChIInChI=1S/C23H35F3N6O2/c1-5-7-9-17-13-20(31-22(29-17)32-14-19(28-15-32)23(24,25)26)30-18(12-16(3)4)21(33)27-10-8-11-34-6-2/h13-16,18H,5-12H2,1-4H3,(H,27,33)(H,29,30,31)/t18-/m0/s1
InChIKeyHTEUEEQHXLPTIT-SFHVURJKSA-N
XLogP4.39
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.57
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[6-butyl-2-[4-(trifluoromethyl)imidazol-1-yl]pyrimidin-4-yl]amino]-N-(3-ethoxypropyl)-4-methylpentanamide?
The IUPAC name of (2S)-2-[[6-butyl-2-[4-(trifluoromethyl)imidazol-1-yl]pyrimidin-4-yl]amino]-N-(3-ethoxypropyl)-4-methylpentanamide (CID 58630550) is (2S)-2-[[6-butyl-2-[4-(trifluoromethyl)imidazol-1-yl]pyrimidin-4-yl]amino]-N-(3-ethoxypropyl)-4-methylpentanamide.
What is the SMILES notation for (2S)-2-[[6-butyl-2-[4-(trifluoromethyl)imidazol-1-yl]pyrimidin-4-yl]amino]-N-(3-ethoxypropyl)-4-methylpentanamide?
The canonical SMILES for (2S)-2-[[6-butyl-2-[4-(trifluoromethyl)imidazol-1-yl]pyrimidin-4-yl]amino]-N-(3-ethoxypropyl)-4-methylpentanamide is CCCCc1cc(N[C@@H](CC(C)C)C(=O)NCCCOCC)nc(-n2cnc(C(F)(F)F)c2)n1.
What is the InChIKey of (2S)-2-[[6-butyl-2-[4-(trifluoromethyl)imidazol-1-yl]pyrimidin-4-yl]amino]-N-(3-ethoxypropyl)-4-methylpentanamide?
The InChIKey is HTEUEEQHXLPTIT-SFHVURJKSA-N. The full InChI is InChI=1S/C23H35F3N6O2/c1-5-7-9-17-13-20(31-22(29-17)32-14-19(28-15-32)23(24,25)26)30-18(12-16(3)4)21(33)27-10-8-11-34-6-2/h13-16,18H,5-12H2,1-4H3,(H,27,33)(H,29,30,31)/t18-/m0/s1.
What are the key properties of (2S)-2-[[6-butyl-2-[4-(trifluoromethyl)imidazol-1-yl]pyrimidin-4-yl]amino]-N-(3-ethoxypropyl)-4-methylpentanamide?
(2S)-2-[[6-butyl-2-[4-(trifluoromethyl)imidazol-1-yl]pyrimidin-4-yl]amino]-N-(3-ethoxypropyl)-4-methylpentanamide has a molecular weight of 484.57 g/mol, XLogP of 4.39, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[6-butyl-2-[4-(trifluoromethyl)imidazol-1-yl]pyrimidin-4-yl]amino]-N-(3-ethoxypropyl)-4-methylpentanamide is sourced from PubChem (CID 58630550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).