pyrrolidin-1-yl-[2-[2-(trifluoromethyl)anilino]pyrimidin-4-yl]methanone

C16H15F3N4O — CID 109297787

IUPACpyrrolidin-1-yl-[2-[2-(trifluoromethyl)anilino]pyrimidin-4-yl]methanone
SMILESO=C(c1ccnc(Nc2ccccc2C(F)(F)F)n1)N1CCCC1
InChIInChI=1S/C16H15F3N4O/c17-16(18,19)11-5-1-2-6-12(11)21-15-20-8-7-13(22-15)14(24)23-9-3-4-10-23/h1-2,5-8H,3-4,9-10H2,(H,20,21,22)
InChIKeyKXYDGGGOOXATOF-UHFFFAOYSA-N
MW336.32 g/mol
LogP3.47
Rot. Bonds3

About pyrrolidin-1-yl-[2-[2-(trifluoromethyl)anilino]pyrimidin-4-yl]methanone

pyrrolidin-1-yl-[2-[2-(trifluoromethyl)anilino]pyrimidin-4-yl]methanone (PubChem CID 109297787) has the molecular formula C16H15F3N4O and a molecular weight of 336.32 g/mol. Its IUPAC name is pyrrolidin-1-yl-[2-[2-(trifluoromethyl)anilino]pyrimidin-4-yl]methanone.

Molecular Properties

Compound Namepyrrolidin-1-yl-[2-[2-(trifluoromethyl)anilino]pyrimidin-4-yl]methanone
PubChem CID109297787
Molecular FormulaC16H15F3N4O
Molecular Weight336.32 g/mol
Exact Mass336.12
IUPAC Namepyrrolidin-1-yl-[2-[2-(trifluoromethyl)anilino]pyrimidin-4-yl]methanone
SMILESO=C(c1ccnc(Nc2ccccc2C(F)(F)F)n1)N1CCCC1
InChIInChI=1S/C16H15F3N4O/c17-16(18,19)11-5-1-2-6-12(11)21-15-20-8-7-13(22-15)14(24)23-9-3-4-10-23/h1-2,5-8H,3-4,9-10H2,(H,20,21,22)
InChIKeyKXYDGGGOOXATOF-UHFFFAOYSA-N
XLogP3.47
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.32
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3-methylpiperidin-1-yl)-[2-[2-(trifluoromethyl)anilino]pyrimidin-4-yl]methanone
CID 109312815
(4-ethylpiperazin-1-yl)-[2-[2-(trifluoromethyl)anilino]pyrimidin-4-yl]methanone
CID 109302632
N-cyclopropyl-2-[2-(trifluoromethyl)anilino]pyrimidine-4-carboxamide
CID 109295853
azepan-1-yl-[2-(2,6-difluoroanilino)pyrimidin-4-yl]methanone
CID 109313388
4-[2-(2-chloroanilino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde
CID 109302912
4-[2-(2-fluoroanilino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde
CID 109302910
[2-(2-ethylanilino)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 109302276
[2-(2-fluoroanilino)pyrimidin-4-yl]-(4-phenylpiperazin-1-yl)methanone
CID 109309529
[2-(2-chloroanilino)pyrimidin-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 109299236
[2-(2-bromoanilino)pyrimidin-4-yl]-morpholin-4-ylmethanone
CID 109300664
[2-(2-bromoanilino)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 109302335
1-[4-[2-[4-(trifluoromethyl)anilino]pyrimidine-4-carbonyl]piperazin-1-yl]ethanone
CID 109303213

Frequently Asked Questions

What is the IUPAC name of pyrrolidin-1-yl-[2-[2-(trifluoromethyl)anilino]pyrimidin-4-yl]methanone?
The IUPAC name of pyrrolidin-1-yl-[2-[2-(trifluoromethyl)anilino]pyrimidin-4-yl]methanone (CID 109297787) is pyrrolidin-1-yl-[2-[2-(trifluoromethyl)anilino]pyrimidin-4-yl]methanone.
What is the SMILES notation for pyrrolidin-1-yl-[2-[2-(trifluoromethyl)anilino]pyrimidin-4-yl]methanone?
The canonical SMILES for pyrrolidin-1-yl-[2-[2-(trifluoromethyl)anilino]pyrimidin-4-yl]methanone is O=C(c1ccnc(Nc2ccccc2C(F)(F)F)n1)N1CCCC1.
What is the InChIKey of pyrrolidin-1-yl-[2-[2-(trifluoromethyl)anilino]pyrimidin-4-yl]methanone?
The InChIKey is KXYDGGGOOXATOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N4O/c17-16(18,19)11-5-1-2-6-12(11)21-15-20-8-7-13(22-15)14(24)23-9-3-4-10-23/h1-2,5-8H,3-4,9-10H2,(H,20,21,22).
What are the key properties of pyrrolidin-1-yl-[2-[2-(trifluoromethyl)anilino]pyrimidin-4-yl]methanone?
pyrrolidin-1-yl-[2-[2-(trifluoromethyl)anilino]pyrimidin-4-yl]methanone has a molecular weight of 336.32 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pyrrolidin-1-yl-[2-[2-(trifluoromethyl)anilino]pyrimidin-4-yl]methanone is sourced from PubChem (CID 109297787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).