[4-cyclopropyl-6-methyl-2-[3-(trifluoromethoxy)phenyl]pyrimidin-5-yl]-[4-[(2S)-2-(hydroxymethyl)butanimidoyl]piperidin-1-yl]methanone

C26H31F3N4O3 — CID 174615359

IUPAC[4-cyclopropyl-6-methyl-2-[3-(trifluoromethoxy)phenyl]pyrimidin-5-yl]-[4-[(2S)-2-(hydroxymethyl)butanimidoyl]piperidin-1-yl]methanone
SMILES[H]/N=C(/C1CCN(C(=O)c2c(C)nc(-c3cccc(OC(F)(F)F)c3)nc2C2CC2)CC1)[C@H](CC)CO
InChIInChI=1S/C26H31F3N4O3/c1-3-16(14-34)22(30)17-9-11-33(12-10-17)25(35)21-15(2)31-24(32-23(21)18-7-8-18)19-5-4-6-20(13-19)36-26(27,28)29/h4-6,13,16-18,30,34H,3,7-12,14H2,1-2H3/b30-22+/t16-/m1/s1
InChIKeyBWBLXTLLRBLYDL-FLLVFQQYSA-N
MW504.55 g/mol
LogP5.12
Rot. Bonds8

About [4-cyclopropyl-6-methyl-2-[3-(trifluoromethoxy)phenyl]pyrimidin-5-yl]-[4-[(2S)-2-(hydroxymethyl)butanimidoyl]piperidin-1-yl]methanone

[4-cyclopropyl-6-methyl-2-[3-(trifluoromethoxy)phenyl]pyrimidin-5-yl]-[4-[(2S)-2-(hydroxymethyl)butanimidoyl]piperidin-1-yl]methanone (PubChem CID 174615359) has the molecular formula C26H31F3N4O3 and a molecular weight of 504.55 g/mol. Its IUPAC name is [4-cyclopropyl-6-methyl-2-[3-(trifluoromethoxy)phenyl]pyrimidin-5-yl]-[4-[(2S)-2-(hydroxymethyl)butanimidoyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[4-cyclopropyl-6-methyl-2-[3-(trifluoromethoxy)phenyl]pyrimidin-5-yl]-[4-[(2S)-2-(hydroxymethyl)butanimidoyl]piperidin-1-yl]methanone
PubChem CID174615359
Molecular FormulaC26H31F3N4O3
Molecular Weight504.55 g/mol
Exact Mass504.23
IUPAC Name[4-cyclopropyl-6-methyl-2-[3-(trifluoromethoxy)phenyl]pyrimidin-5-yl]-[4-[(2S)-2-(hydroxymethyl)butanimidoyl]piperidin-1-yl]methanone
SMILES[H]/N=C(/C1CCN(C(=O)c2c(C)nc(-c3cccc(OC(F)(F)F)c3)nc2C2CC2)CC1)[C@H](CC)CO
InChIInChI=1S/C26H31F3N4O3/c1-3-16(14-34)22(30)17-9-11-33(12-10-17)25(35)21-15(2)31-24(32-23(21)18-7-8-18)19-5-4-6-20(13-19)36-26(27,28)29/h4-6,13,16-18,30,34H,3,7-12,14H2,1-2H3/b30-22+/t16-/m1/s1
InChIKeyBWBLXTLLRBLYDL-FLLVFQQYSA-N
XLogP5.12
TPSA99.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.55
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-[1-[1-[4-cyclopropyl-6-methyl-2-[3-(trifluoromethoxy)phenyl]pyrimidine-5-carbonyl]piperidin-4-yl]-5-(hydroxymethyl)pyrrolidin-3-yl]acetamide
CID 68731137
ethyl 4-[[5-[4-(2-aminoethyl)piperidine-1-carbonyl]-3-fluoro-6-[3-(trifluoromethoxy)phenoxy]-2-pyridinyl]oxy]benzenecarboximidate
CID 66818469
[5-cyclopropyl-3-methyl-1-[3-(trifluoromethoxy)phenyl]pyrazol-4-yl]-[4-(3-hydroxy-4-methylpyrrolidin-1-yl)piperidin-1-yl]methanone
CID 67314808
(4-fluorophenyl)-[1-[3-(trifluoromethoxy)benzoyl]piperidin-4-yl]methanone
CID 10046202
ethyl 1-[3-(difluoromethoxy)benzoyl]piperidine-4-carboxylate
CID 51072598
[4-[2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]-[5-iodo-3-methyl-2-[3-(trifluoromethoxy)phenyl]imidazol-4-yl]methanone
CID 25152682
[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-[4-[3-(trifluoromethoxy)phenyl]sulfonylpiperidin-1-yl]methanone
CID 67170785
[3-methyl-5-pyridin-4-yl-2-[3-(trifluoromethoxy)phenyl]imidazol-4-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 25152680
5-iodo-6-methyl-2-[3-(trifluoromethoxy)phenyl]pyrimidin-4-amine
CID 107105171
4-[[5-[4-(2-aminoethyl)piperidine-1-carbonyl]-3-fluoro-6-[3-(trifluoromethoxy)phenoxy]-2-pyridinyl]oxy]benzenecarboximidamide
CID 68791138
[1-(2-hydroxyethyl)-2-methylbenzimidazol-5-yl]-[4-[3-(trifluoromethoxy)phenoxy]piperidin-1-yl]methanone
CID 67170002
3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[1-methyl-5-[3-(trifluoromethoxy)phenyl]pyrazol-4-yl]methanone
CID 67362626

Frequently Asked Questions

What is the IUPAC name of [4-cyclopropyl-6-methyl-2-[3-(trifluoromethoxy)phenyl]pyrimidin-5-yl]-[4-[(2S)-2-(hydroxymethyl)butanimidoyl]piperidin-1-yl]methanone?
The IUPAC name of [4-cyclopropyl-6-methyl-2-[3-(trifluoromethoxy)phenyl]pyrimidin-5-yl]-[4-[(2S)-2-(hydroxymethyl)butanimidoyl]piperidin-1-yl]methanone (CID 174615359) is [4-cyclopropyl-6-methyl-2-[3-(trifluoromethoxy)phenyl]pyrimidin-5-yl]-[4-[(2S)-2-(hydroxymethyl)butanimidoyl]piperidin-1-yl]methanone.
What is the SMILES notation for [4-cyclopropyl-6-methyl-2-[3-(trifluoromethoxy)phenyl]pyrimidin-5-yl]-[4-[(2S)-2-(hydroxymethyl)butanimidoyl]piperidin-1-yl]methanone?
The canonical SMILES for [4-cyclopropyl-6-methyl-2-[3-(trifluoromethoxy)phenyl]pyrimidin-5-yl]-[4-[(2S)-2-(hydroxymethyl)butanimidoyl]piperidin-1-yl]methanone is [H]/N=C(/C1CCN(C(=O)c2c(C)nc(-c3cccc(OC(F)(F)F)c3)nc2C2CC2)CC1)[C@H](CC)CO.
What is the InChIKey of [4-cyclopropyl-6-methyl-2-[3-(trifluoromethoxy)phenyl]pyrimidin-5-yl]-[4-[(2S)-2-(hydroxymethyl)butanimidoyl]piperidin-1-yl]methanone?
The InChIKey is BWBLXTLLRBLYDL-FLLVFQQYSA-N. The full InChI is InChI=1S/C26H31F3N4O3/c1-3-16(14-34)22(30)17-9-11-33(12-10-17)25(35)21-15(2)31-24(32-23(21)18-7-8-18)19-5-4-6-20(13-19)36-26(27,28)29/h4-6,13,16-18,30,34H,3,7-12,14H2,1-2H3/b30-22+/t16-/m1/s1.
What are the key properties of [4-cyclopropyl-6-methyl-2-[3-(trifluoromethoxy)phenyl]pyrimidin-5-yl]-[4-[(2S)-2-(hydroxymethyl)butanimidoyl]piperidin-1-yl]methanone?
[4-cyclopropyl-6-methyl-2-[3-(trifluoromethoxy)phenyl]pyrimidin-5-yl]-[4-[(2S)-2-(hydroxymethyl)butanimidoyl]piperidin-1-yl]methanone has a molecular weight of 504.55 g/mol, XLogP of 5.12, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-cyclopropyl-6-methyl-2-[3-(trifluoromethoxy)phenyl]pyrimidin-5-yl]-[4-[(2S)-2-(hydroxymethyl)butanimidoyl]piperidin-1-yl]methanone is sourced from PubChem (CID 174615359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).