[3-[4-(aminomethyl)-2-pyridinyl]phenyl]-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]methanone

C18H18F3N3O2 — CID 122516178

IUPAC[3-[4-(aminomethyl)-2-pyridinyl]phenyl]-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]methanone
SMILESNCc1ccnc(-c2cccc(C(=O)N3CCC(O)(C(F)(F)F)C3)c2)c1
InChIInChI=1S/C18H18F3N3O2/c19-18(20,21)17(26)5-7-24(11-17)16(25)14-3-1-2-13(9-14)15-8-12(10-22)4-6-23-15/h1-4,6,8-9,26H,5,7,10-11,22H2
InChIKeyKUHWOXZLDIRTOV-UHFFFAOYSA-N
MW365.36 g/mol
LogP2.35
Rot. Bonds3

About [3-[4-(aminomethyl)-2-pyridinyl]phenyl]-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]methanone

[3-[4-(aminomethyl)-2-pyridinyl]phenyl]-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]methanone (PubChem CID 122516178) has the molecular formula C18H18F3N3O2 and a molecular weight of 365.36 g/mol. Its IUPAC name is [3-[4-(aminomethyl)-2-pyridinyl]phenyl]-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[3-[4-(aminomethyl)-2-pyridinyl]phenyl]-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]methanone
PubChem CID122516178
Molecular FormulaC18H18F3N3O2
Molecular Weight365.36 g/mol
Exact Mass365.14
IUPAC Name[3-[4-(aminomethyl)-2-pyridinyl]phenyl]-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]methanone
SMILESNCc1ccnc(-c2cccc(C(=O)N3CCC(O)(C(F)(F)F)C3)c2)c1
InChIInChI=1S/C18H18F3N3O2/c19-18(20,21)17(26)5-7-24(11-17)16(25)14-3-1-2-13(9-14)15-8-12(10-22)4-6-23-15/h1-4,6,8-9,26H,5,7,10-11,22H2
InChIKeyKUHWOXZLDIRTOV-UHFFFAOYSA-N
XLogP2.35
TPSA79.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.36
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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4-(2-oxopyrrolidin-1-yl)-N-(pyridin-2-ylmethyl)benzamide
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Frequently Asked Questions

What is the IUPAC name of [3-[4-(aminomethyl)-2-pyridinyl]phenyl]-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of [3-[4-(aminomethyl)-2-pyridinyl]phenyl]-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]methanone (CID 122516178) is [3-[4-(aminomethyl)-2-pyridinyl]phenyl]-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [3-[4-(aminomethyl)-2-pyridinyl]phenyl]-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [3-[4-(aminomethyl)-2-pyridinyl]phenyl]-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]methanone is NCc1ccnc(-c2cccc(C(=O)N3CCC(O)(C(F)(F)F)C3)c2)c1.
What is the InChIKey of [3-[4-(aminomethyl)-2-pyridinyl]phenyl]-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]methanone?
The InChIKey is KUHWOXZLDIRTOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3O2/c19-18(20,21)17(26)5-7-24(11-17)16(25)14-3-1-2-13(9-14)15-8-12(10-22)4-6-23-15/h1-4,6,8-9,26H,5,7,10-11,22H2.
What are the key properties of [3-[4-(aminomethyl)-2-pyridinyl]phenyl]-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]methanone?
[3-[4-(aminomethyl)-2-pyridinyl]phenyl]-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]methanone has a molecular weight of 365.36 g/mol, XLogP of 2.35, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(aminomethyl)-2-pyridinyl]phenyl]-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 122516178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).