[3-(aminomethyl)pyrrolidin-1-yl]-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methanone

C16H22F3N5O — CID 69180381

IUPAC[3-(aminomethyl)pyrrolidin-1-yl]-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methanone
SMILESNCC1CCN(C(=O)C2CCN(c3nccc(C(F)(F)F)n3)CC2)C1
InChIInChI=1S/C16H22F3N5O/c17-16(18,19)13-1-5-21-15(22-13)23-7-3-12(4-8-23)14(25)24-6-2-11(9-20)10-24/h1,5,11-12H,2-4,6-10,20H2
InChIKeyMORDOEBKCHPOPC-UHFFFAOYSA-N
MW357.38 g/mol
LogP1.52
Rot. Bonds3

About [3-(aminomethyl)pyrrolidin-1-yl]-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methanone

[3-(aminomethyl)pyrrolidin-1-yl]-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methanone (PubChem CID 69180381) has the molecular formula C16H22F3N5O and a molecular weight of 357.38 g/mol. Its IUPAC name is [3-(aminomethyl)pyrrolidin-1-yl]-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methanone.

Molecular Properties

Compound Name[3-(aminomethyl)pyrrolidin-1-yl]-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methanone
PubChem CID69180381
Molecular FormulaC16H22F3N5O
Molecular Weight357.38 g/mol
Exact Mass357.18
IUPAC Name[3-(aminomethyl)pyrrolidin-1-yl]-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methanone
SMILESNCC1CCN(C(=O)C2CCN(c3nccc(C(F)(F)F)n3)CC2)C1
InChIInChI=1S/C16H22F3N5O/c17-16(18,19)13-1-5-21-15(22-13)23-7-3-12(4-8-23)14(25)24-6-2-11(9-20)10-24/h1,5,11-12H,2-4,6-10,20H2
InChIKeyMORDOEBKCHPOPC-UHFFFAOYSA-N
XLogP1.52
TPSA75.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.38
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-(aminomethyl)pyrrolidin-1-yl]-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methanone?
The IUPAC name of [3-(aminomethyl)pyrrolidin-1-yl]-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methanone (CID 69180381) is [3-(aminomethyl)pyrrolidin-1-yl]-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methanone.
What is the SMILES notation for [3-(aminomethyl)pyrrolidin-1-yl]-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methanone?
The canonical SMILES for [3-(aminomethyl)pyrrolidin-1-yl]-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methanone is NCC1CCN(C(=O)C2CCN(c3nccc(C(F)(F)F)n3)CC2)C1.
What is the InChIKey of [3-(aminomethyl)pyrrolidin-1-yl]-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methanone?
The InChIKey is MORDOEBKCHPOPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3N5O/c17-16(18,19)13-1-5-21-15(22-13)23-7-3-12(4-8-23)14(25)24-6-2-11(9-20)10-24/h1,5,11-12H,2-4,6-10,20H2.
What are the key properties of [3-(aminomethyl)pyrrolidin-1-yl]-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methanone?
[3-(aminomethyl)pyrrolidin-1-yl]-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methanone has a molecular weight of 357.38 g/mol, XLogP of 1.52, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(aminomethyl)pyrrolidin-1-yl]-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methanone is sourced from PubChem (CID 69180381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).