[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]-[3-methyl-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]methanone

C24H28F3N3O2 — CID 44547212

IUPAC[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]-[3-methyl-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]methanone
SMILESCc1cc(-c2cccc(C(F)(F)F)c2)cnc1C(=O)N1CCC(N2CCC[C@H]2CO)CC1
InChIInChI=1S/C24H28F3N3O2/c1-16-12-18(17-4-2-5-19(13-17)24(25,26)27)14-28-22(16)23(32)29-10-7-20(8-11-29)30-9-3-6-21(30)15-31/h2,4-5,12-14,20-21,31H,3,6-11,15H2,1H3/t21-/m0/s1
InChIKeyDCNUFZDVXDNGNL-NRFANRHFSA-N
MW447.50 g/mol
LogP4.14
Rot. Bonds4

About [4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]-[3-methyl-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]methanone

[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]-[3-methyl-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]methanone (PubChem CID 44547212) has the molecular formula C24H28F3N3O2 and a molecular weight of 447.50 g/mol. Its IUPAC name is [4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]-[3-methyl-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]methanone.

Molecular Properties

Compound Name[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]-[3-methyl-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]methanone
PubChem CID44547212
Molecular FormulaC24H28F3N3O2
Molecular Weight447.50 g/mol
Exact Mass447.21
IUPAC Name[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]-[3-methyl-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]methanone
SMILESCc1cc(-c2cccc(C(F)(F)F)c2)cnc1C(=O)N1CCC(N2CCC[C@H]2CO)CC1
InChIInChI=1S/C24H28F3N3O2/c1-16-12-18(17-4-2-5-19(13-17)24(25,26)27)14-28-22(16)23(32)29-10-7-20(8-11-29)30-9-3-6-21(30)15-31/h2,4-5,12-14,20-21,31H,3,6-11,15H2,1H3/t21-/m0/s1
InChIKeyDCNUFZDVXDNGNL-NRFANRHFSA-N
XLogP4.14
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.50
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]-[3-methyl-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]methanone?
The IUPAC name of [4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]-[3-methyl-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]methanone (CID 44547212) is [4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]-[3-methyl-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]methanone.
What is the SMILES notation for [4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]-[3-methyl-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]methanone?
The canonical SMILES for [4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]-[3-methyl-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]methanone is Cc1cc(-c2cccc(C(F)(F)F)c2)cnc1C(=O)N1CCC(N2CCC[C@H]2CO)CC1.
What is the InChIKey of [4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]-[3-methyl-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]methanone?
The InChIKey is DCNUFZDVXDNGNL-NRFANRHFSA-N. The full InChI is InChI=1S/C24H28F3N3O2/c1-16-12-18(17-4-2-5-19(13-17)24(25,26)27)14-28-22(16)23(32)29-10-7-20(8-11-29)30-9-3-6-21(30)15-31/h2,4-5,12-14,20-21,31H,3,6-11,15H2,1H3/t21-/m0/s1.
What are the key properties of [4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]-[3-methyl-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]methanone?
[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]-[3-methyl-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]methanone has a molecular weight of 447.50 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]-[3-methyl-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]methanone is sourced from PubChem (CID 44547212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).