(2S)-N-(3-ethoxypropyl)-4-methyl-2-[[6-propyl-2-[4-[4-(trifluoromethoxy)phenyl]imidazol-1-yl]pyrimidin-4-yl]amino]pentanamide

C28H37F3N6O3 — CID 11635447

IUPAC(2S)-N-(3-ethoxypropyl)-4-methyl-2-[[6-propyl-2-[4-[4-(trifluoromethoxy)phenyl]imidazol-1-yl]pyrimidin-4-yl]amino]pentanamide
SMILESCCCc1cc(N[C@@H](CC(C)C)C(=O)NCCCOCC)nc(-n2cnc(-c3ccc(OC(F)(F)F)cc3)c2)n1
InChIInChI=1S/C28H37F3N6O3/c1-5-8-21-16-25(35-23(15-19(3)4)26(38)32-13-7-14-39-6-2)36-27(34-21)37-17-24(33-18-37)20-9-11-22(12-10-20)40-28(29,30)31/h9-12,16-19,23H,5-8,13-15H2,1-4H3,(H,32,38)(H,34,35,36)/t23-/m0/s1
InChIKeyPYBROBFKUNIEPA-QHCPKHFHSA-N
MW562.64 g/mol
LogP5.55
Rot. Bonds15

About (2S)-N-(3-ethoxypropyl)-4-methyl-2-[[6-propyl-2-[4-[4-(trifluoromethoxy)phenyl]imidazol-1-yl]pyrimidin-4-yl]amino]pentanamide

(2S)-N-(3-ethoxypropyl)-4-methyl-2-[[6-propyl-2-[4-[4-(trifluoromethoxy)phenyl]imidazol-1-yl]pyrimidin-4-yl]amino]pentanamide (PubChem CID 11635447) has the molecular formula C28H37F3N6O3 and a molecular weight of 562.64 g/mol. Its IUPAC name is (2S)-N-(3-ethoxypropyl)-4-methyl-2-[[6-propyl-2-[4-[4-(trifluoromethoxy)phenyl]imidazol-1-yl]pyrimidin-4-yl]amino]pentanamide.

Molecular Properties

Compound Name(2S)-N-(3-ethoxypropyl)-4-methyl-2-[[6-propyl-2-[4-[4-(trifluoromethoxy)phenyl]imidazol-1-yl]pyrimidin-4-yl]amino]pentanamide
PubChem CID11635447
Molecular FormulaC28H37F3N6O3
Molecular Weight562.64 g/mol
Exact Mass562.29
IUPAC Name(2S)-N-(3-ethoxypropyl)-4-methyl-2-[[6-propyl-2-[4-[4-(trifluoromethoxy)phenyl]imidazol-1-yl]pyrimidin-4-yl]amino]pentanamide
SMILESCCCc1cc(N[C@@H](CC(C)C)C(=O)NCCCOCC)nc(-n2cnc(-c3ccc(OC(F)(F)F)cc3)c2)n1
InChIInChI=1S/C28H37F3N6O3/c1-5-8-21-16-25(35-23(15-19(3)4)26(38)32-13-7-14-39-6-2)36-27(34-21)37-17-24(33-18-37)20-9-11-22(12-10-20)40-28(29,30)31/h9-12,16-19,23H,5-8,13-15H2,1-4H3,(H,32,38)(H,34,35,36)/t23-/m0/s1
InChIKeyPYBROBFKUNIEPA-QHCPKHFHSA-N
XLogP5.55
TPSA103.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.64
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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)-N-(3-ethoxypropyl)-4-methyl-2-[[6-propyl-2-[4-[4-(trifluoromethoxy)phenyl]imidazol-1-yl]pyrimidin-4-yl]amino]pentanamide?
The IUPAC name of (2S)-N-(3-ethoxypropyl)-4-methyl-2-[[6-propyl-2-[4-[4-(trifluoromethoxy)phenyl]imidazol-1-yl]pyrimidin-4-yl]amino]pentanamide (CID 11635447) is (2S)-N-(3-ethoxypropyl)-4-methyl-2-[[6-propyl-2-[4-[4-(trifluoromethoxy)phenyl]imidazol-1-yl]pyrimidin-4-yl]amino]pentanamide.
What is the SMILES notation for (2S)-N-(3-ethoxypropyl)-4-methyl-2-[[6-propyl-2-[4-[4-(trifluoromethoxy)phenyl]imidazol-1-yl]pyrimidin-4-yl]amino]pentanamide?
The canonical SMILES for (2S)-N-(3-ethoxypropyl)-4-methyl-2-[[6-propyl-2-[4-[4-(trifluoromethoxy)phenyl]imidazol-1-yl]pyrimidin-4-yl]amino]pentanamide is CCCc1cc(N[C@@H](CC(C)C)C(=O)NCCCOCC)nc(-n2cnc(-c3ccc(OC(F)(F)F)cc3)c2)n1.
What is the InChIKey of (2S)-N-(3-ethoxypropyl)-4-methyl-2-[[6-propyl-2-[4-[4-(trifluoromethoxy)phenyl]imidazol-1-yl]pyrimidin-4-yl]amino]pentanamide?
The InChIKey is PYBROBFKUNIEPA-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H37F3N6O3/c1-5-8-21-16-25(35-23(15-19(3)4)26(38)32-13-7-14-39-6-2)36-27(34-21)37-17-24(33-18-37)20-9-11-22(12-10-20)40-28(29,30)31/h9-12,16-19,23H,5-8,13-15H2,1-4H3,(H,32,38)(H,34,35,36)/t23-/m0/s1.
What are the key properties of (2S)-N-(3-ethoxypropyl)-4-methyl-2-[[6-propyl-2-[4-[4-(trifluoromethoxy)phenyl]imidazol-1-yl]pyrimidin-4-yl]amino]pentanamide?
(2S)-N-(3-ethoxypropyl)-4-methyl-2-[[6-propyl-2-[4-[4-(trifluoromethoxy)phenyl]imidazol-1-yl]pyrimidin-4-yl]amino]pentanamide has a molecular weight of 562.64 g/mol, XLogP of 5.55, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3-ethoxypropyl)-4-methyl-2-[[6-propyl-2-[4-[4-(trifluoromethoxy)phenyl]imidazol-1-yl]pyrimidin-4-yl]amino]pentanamide is sourced from PubChem (CID 11635447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).