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

C26H33F3N6O3 — CID 11656697

IUPAC(2S)-N-(3-ethoxypropyl)-4-methyl-2-[[6-methyl-2-[4-[4-(trifluoromethoxy)phenyl]imidazol-1-yl]pyrimidin-4-yl]amino]pentanamide
SMILESCCOCCCNC(=O)[C@H](CC(C)C)Nc1cc(C)nc(-n2cnc(-c3ccc(OC(F)(F)F)cc3)c2)n1
InChIInChI=1S/C26H33F3N6O3/c1-5-37-12-6-11-30-24(36)21(13-17(2)3)33-23-14-18(4)32-25(34-23)35-15-22(31-16-35)19-7-9-20(10-8-19)38-26(27,28)29/h7-10,14-17,21H,5-6,11-13H2,1-4H3,(H,30,36)(H,32,33,34)/t21-/m0/s1
InChIKeyDLXIXFDOCMFZJC-NRFANRHFSA-N
MW534.58 g/mol
LogP4.91
Rot. Bonds13

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

(2S)-N-(3-ethoxypropyl)-4-methyl-2-[[6-methyl-2-[4-[4-(trifluoromethoxy)phenyl]imidazol-1-yl]pyrimidin-4-yl]amino]pentanamide (PubChem CID 11656697) has the molecular formula C26H33F3N6O3 and a molecular weight of 534.58 g/mol. Its IUPAC name is (2S)-N-(3-ethoxypropyl)-4-methyl-2-[[6-methyl-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-methyl-2-[4-[4-(trifluoromethoxy)phenyl]imidazol-1-yl]pyrimidin-4-yl]amino]pentanamide
PubChem CID11656697
Molecular FormulaC26H33F3N6O3
Molecular Weight534.58 g/mol
Exact Mass534.26
IUPAC Name(2S)-N-(3-ethoxypropyl)-4-methyl-2-[[6-methyl-2-[4-[4-(trifluoromethoxy)phenyl]imidazol-1-yl]pyrimidin-4-yl]amino]pentanamide
SMILESCCOCCCNC(=O)[C@H](CC(C)C)Nc1cc(C)nc(-n2cnc(-c3ccc(OC(F)(F)F)cc3)c2)n1
InChIInChI=1S/C26H33F3N6O3/c1-5-37-12-6-11-30-24(36)21(13-17(2)3)33-23-14-18(4)32-25(34-23)35-15-22(31-16-35)19-7-9-20(10-8-19)38-26(27,28)29/h7-10,14-17,21H,5-6,11-13H2,1-4H3,(H,30,36)(H,32,33,34)/t21-/m0/s1
InChIKeyDLXIXFDOCMFZJC-NRFANRHFSA-N
XLogP4.91
TPSA103.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.58
LogP ≤ 54.91
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-methyl-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-methyl-2-[4-[4-(trifluoromethoxy)phenyl]imidazol-1-yl]pyrimidin-4-yl]amino]pentanamide (CID 11656697) is (2S)-N-(3-ethoxypropyl)-4-methyl-2-[[6-methyl-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-methyl-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-methyl-2-[4-[4-(trifluoromethoxy)phenyl]imidazol-1-yl]pyrimidin-4-yl]amino]pentanamide is CCOCCCNC(=O)[C@H](CC(C)C)Nc1cc(C)nc(-n2cnc(-c3ccc(OC(F)(F)F)cc3)c2)n1.
What is the InChIKey of (2S)-N-(3-ethoxypropyl)-4-methyl-2-[[6-methyl-2-[4-[4-(trifluoromethoxy)phenyl]imidazol-1-yl]pyrimidin-4-yl]amino]pentanamide?
The InChIKey is DLXIXFDOCMFZJC-NRFANRHFSA-N. The full InChI is InChI=1S/C26H33F3N6O3/c1-5-37-12-6-11-30-24(36)21(13-17(2)3)33-23-14-18(4)32-25(34-23)35-15-22(31-16-35)19-7-9-20(10-8-19)38-26(27,28)29/h7-10,14-17,21H,5-6,11-13H2,1-4H3,(H,30,36)(H,32,33,34)/t21-/m0/s1.
What are the key properties of (2S)-N-(3-ethoxypropyl)-4-methyl-2-[[6-methyl-2-[4-[4-(trifluoromethoxy)phenyl]imidazol-1-yl]pyrimidin-4-yl]amino]pentanamide?
(2S)-N-(3-ethoxypropyl)-4-methyl-2-[[6-methyl-2-[4-[4-(trifluoromethoxy)phenyl]imidazol-1-yl]pyrimidin-4-yl]amino]pentanamide has a molecular weight of 534.58 g/mol, XLogP of 4.91, 13 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-methyl-2-[4-[4-(trifluoromethoxy)phenyl]imidazol-1-yl]pyrimidin-4-yl]amino]pentanamide is sourced from PubChem (CID 11656697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).