N-[2-[[2-[3-(piperidine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide

C21H25F3N6O2 — CID 21081220

IUPACN-[2-[[2-[3-(piperidine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide
SMILESCC(=O)NCCNc1nc(Nc2cccc(C(=O)N3CCCCC3)c2)ncc1C(F)(F)F
InChIInChI=1S/C21H25F3N6O2/c1-14(31)25-8-9-26-18-17(21(22,23)24)13-27-20(29-18)28-16-7-5-6-15(12-16)19(32)30-10-3-2-4-11-30/h5-7,12-13H,2-4,8-11H2,1H3,(H,25,31)(H2,26,27,28,29)
InChIKeyOZKBPSQCNRRWML-UHFFFAOYSA-N
MW450.47 g/mol
LogP3.41
Rot. Bonds7

About N-[2-[[2-[3-(piperidine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide

N-[2-[[2-[3-(piperidine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide (PubChem CID 21081220) has the molecular formula C21H25F3N6O2 and a molecular weight of 450.47 g/mol. Its IUPAC name is N-[2-[[2-[3-(piperidine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[[2-[3-(piperidine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide
PubChem CID21081220
Molecular FormulaC21H25F3N6O2
Molecular Weight450.47 g/mol
Exact Mass450.20
IUPAC NameN-[2-[[2-[3-(piperidine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide
SMILESCC(=O)NCCNc1nc(Nc2cccc(C(=O)N3CCCCC3)c2)ncc1C(F)(F)F
InChIInChI=1S/C21H25F3N6O2/c1-14(31)25-8-9-26-18-17(21(22,23)24)13-27-20(29-18)28-16-7-5-6-15(12-16)19(32)30-10-3-2-4-11-30/h5-7,12-13H,2-4,8-11H2,1H3,(H,25,31)(H2,26,27,28,29)
InChIKeyOZKBPSQCNRRWML-UHFFFAOYSA-N
XLogP3.41
TPSA99.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.47
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[[2-(3-acetamidoanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide
CID 21081200
N-[2-[[2-[3-(morpholin-4-ylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide
CID 21081216
N-[2-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide;hydrochloride
CID 21080443
N-[2-[[2-(4-bromo-3-chloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide
CID 21080712
1-[3-[[4-(cyclopropylmethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]ethanone
CID 67218149
N-[4-[[4-(2-acetamidoethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-3,5-difluorobenzamide
CID 21081292
[3-[[4-(3-aminopropylamino)-5-cyclopropylpyrimidin-2-yl]amino]phenyl]-pyrrolidin-1-ylmethanone
CID 68622905
1-[3-[[4-(cyclobutylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]ethanone
CID 67218138
cis-(1S,2R)-2-[[2-[3-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-propan-2-ylcyclopentane-1-carboxamide
CID 58809947
N-[2-[[2-[4-[2-(dimethylamino)ethyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide
CID 21081224
N-[3-[[[2-[4-(piperidine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]ethanesulfonamide
CID 90697814
N-[2-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]-2-methylpropanamide
CID 21081191

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-[3-(piperidine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide?
The IUPAC name of N-[2-[[2-[3-(piperidine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide (CID 21081220) is N-[2-[[2-[3-(piperidine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide.
What is the SMILES notation for N-[2-[[2-[3-(piperidine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide?
The canonical SMILES for N-[2-[[2-[3-(piperidine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide is CC(=O)NCCNc1nc(Nc2cccc(C(=O)N3CCCCC3)c2)ncc1C(F)(F)F.
What is the InChIKey of N-[2-[[2-[3-(piperidine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide?
The InChIKey is OZKBPSQCNRRWML-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N6O2/c1-14(31)25-8-9-26-18-17(21(22,23)24)13-27-20(29-18)28-16-7-5-6-15(12-16)19(32)30-10-3-2-4-11-30/h5-7,12-13H,2-4,8-11H2,1H3,(H,25,31)(H2,26,27,28,29).
What are the key properties of N-[2-[[2-[3-(piperidine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide?
N-[2-[[2-[3-(piperidine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide has a molecular weight of 450.47 g/mol, XLogP of 3.41, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-[3-(piperidine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide is sourced from PubChem (CID 21081220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).