(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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Related Compounds

N-(2-(1,3-Benzodioxol-5-YL)ethyl)-1-(2-(1H-imidazol-1-YL)-6-methylpyrimidin-4-YL)-D-prolinamide
CID 16115747
N-[2-(4-methoxyphenyl)ethyl]-2-methylimidazo[1,2-a]pyridine-3-carboxamide
CID 675270
(5S)-5-butyl-4-({1-[(4-fluorophenyl)methyl]-1H-imidazol-5-yl}methyl)-1-[3-(trifluoromethoxy)phenyl]piperazin-2-one
CID 165416317
3-(3-benzyl-3H-imidazo[4,5-b]pyridin-2-yl)-N-[(4-methoxyphenyl)methyl]propanamide
CID 16009052
N-(5-imidazo[1,2-a]pyrimidin-2-yl-2-methoxyphenyl)-2-methylpropanamide
CID 6622773
2-[1-(2-imidazol-1-ylpyrimidin-4-yl)piperidin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 16115231
(2R)-N-(2-(benzo[d][1,3]dioxol-5-yl)ethyl)-1-(6-ethyl-2-(1H-imidazol-1-yl)pyrimidin-4-yl)pyrrolidine-2-carboxamide
CID 16115748
1-[(4S)-4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxy]-3,3-difluoropyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone
CID 145974681
1-(2-Amino-4-pyridinyl)-3-[3-methyl-5-[4-(5-propyl-1,2,4-oxadiazol-3-yl)phenoxy]pentyl]imidazolidin-2-one
CID 155527644
1-(2-Amino-4-pyridinyl)-3-[3-methyl-5-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]pentyl]imidazolidin-2-one
CID 155529831
2-Methyl-imidazo[1,2-a]pyridine-3-carboxylic acid 4-methoxy-benzylamide
CID 1073190
1-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]-N-[(3-methoxyphenyl-)methyl]-2-piperidineacetamide
CID 16115232

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).