1-(3-methylpyrrolidin-1-yl)-2-[4-[2-[[3-(trifluoromethoxy)phenyl]methylamino]pyrimidin-5-yl]piperazin-1-yl]ethanone

C23H29F3N6O2 — CID 146648095

IUPAC1-(3-methylpyrrolidin-1-yl)-2-[4-[2-[[3-(trifluoromethoxy)phenyl]methylamino]pyrimidin-5-yl]piperazin-1-yl]ethanone
SMILESCC1CCN(C(=O)CN2CCN(c3cnc(NCc4cccc(OC(F)(F)F)c4)nc3)CC2)C1
InChIInChI=1S/C23H29F3N6O2/c1-17-5-6-32(15-17)21(33)16-30-7-9-31(10-8-30)19-13-28-22(29-14-19)27-12-18-3-2-4-20(11-18)34-23(24,25)26/h2-4,11,13-14,17H,5-10,12,15-16H2,1H3,(H,27,28,29)
InChIKeySBRAUEJFQZGDEO-UHFFFAOYSA-N
MW478.52 g/mol
LogP2.98
Rot. Bonds7

About 1-(3-methylpyrrolidin-1-yl)-2-[4-[2-[[3-(trifluoromethoxy)phenyl]methylamino]pyrimidin-5-yl]piperazin-1-yl]ethanone

1-(3-methylpyrrolidin-1-yl)-2-[4-[2-[[3-(trifluoromethoxy)phenyl]methylamino]pyrimidin-5-yl]piperazin-1-yl]ethanone (PubChem CID 146648095) has the molecular formula C23H29F3N6O2 and a molecular weight of 478.52 g/mol. Its IUPAC name is 1-(3-methylpyrrolidin-1-yl)-2-[4-[2-[[3-(trifluoromethoxy)phenyl]methylamino]pyrimidin-5-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-(3-methylpyrrolidin-1-yl)-2-[4-[2-[[3-(trifluoromethoxy)phenyl]methylamino]pyrimidin-5-yl]piperazin-1-yl]ethanone
PubChem CID146648095
Molecular FormulaC23H29F3N6O2
Molecular Weight478.52 g/mol
Exact Mass478.23
IUPAC Name1-(3-methylpyrrolidin-1-yl)-2-[4-[2-[[3-(trifluoromethoxy)phenyl]methylamino]pyrimidin-5-yl]piperazin-1-yl]ethanone
SMILESCC1CCN(C(=O)CN2CCN(c3cnc(NCc4cccc(OC(F)(F)F)c4)nc3)CC2)C1
InChIInChI=1S/C23H29F3N6O2/c1-17-5-6-32(15-17)21(33)16-30-7-9-31(10-8-30)19-13-28-22(29-14-19)27-12-18-3-2-4-20(11-18)34-23(24,25)26/h2-4,11,13-14,17H,5-10,12,15-16H2,1H3,(H,27,28,29)
InChIKeySBRAUEJFQZGDEO-UHFFFAOYSA-N
XLogP2.98
TPSA73.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.52
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-methyl-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]pyrrolidine-1-carboxamide
CID 72539559
1-(4-cyclobutylpiperazin-1-yl)-2-[4-[5-[3-(trifluoromethoxy)phenyl]pyrazin-2-yl]piperazin-1-yl]ethanone
CID 57442993
1-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-3-pyridinyl]piperidine-4-carboxylic acid
CID 118212046
6-oxa-1-azaspiro[3.3]heptan-1-yl-[2-[[3-(trifluoromethoxy)phenyl]methylamino]pyrimidin-5-yl]methanone
CID 152512357
methyl 2-chloro-3-hydroxy-5-[2-[[3-(trifluoromethoxy)phenyl]methylamino]pyrimidin-5-yl]benzoate
CID 126598517
2-[3-(methylaminomethyl)phenoxy]-1-(3-methylpiperidin-1-yl)ethanone
CID 106485942
(3S)-1-(2-amino-2-oxoethyl)-N-[[3-(trifluoromethoxy)phenyl]methyl]piperidine-3-carboxamide
CID 97110435
2-cyclopropyl-N-[[3-(trifluoromethoxy)phenyl]methyl]propan-2-amine
CID 103700140
5-methyl-1-[[3-(trifluoromethoxy)phenyl]methyl]piperidine-3-carboxylic acid
CID 122125387
ethane;2-[4-(hydroxymethyl)phenoxy]-1-[3-[3-(trifluoromethoxy)phenyl]sulfanylpyrrolidin-1-yl]ethanone
CID 145415414
trans-(1R,2R)-2-[2-methoxy-5-[6-[[3-(trifluoromethoxy)phenyl]methylamino]-3-pyridinyl]phenyl]cyclopropane-1-carboxylic acid
CID 126566954
N-[[3-[2-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3-(trifluoromethoxy)benzamide
CID 90353502

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylpyrrolidin-1-yl)-2-[4-[2-[[3-(trifluoromethoxy)phenyl]methylamino]pyrimidin-5-yl]piperazin-1-yl]ethanone?
The IUPAC name of 1-(3-methylpyrrolidin-1-yl)-2-[4-[2-[[3-(trifluoromethoxy)phenyl]methylamino]pyrimidin-5-yl]piperazin-1-yl]ethanone (CID 146648095) is 1-(3-methylpyrrolidin-1-yl)-2-[4-[2-[[3-(trifluoromethoxy)phenyl]methylamino]pyrimidin-5-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-(3-methylpyrrolidin-1-yl)-2-[4-[2-[[3-(trifluoromethoxy)phenyl]methylamino]pyrimidin-5-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-(3-methylpyrrolidin-1-yl)-2-[4-[2-[[3-(trifluoromethoxy)phenyl]methylamino]pyrimidin-5-yl]piperazin-1-yl]ethanone is CC1CCN(C(=O)CN2CCN(c3cnc(NCc4cccc(OC(F)(F)F)c4)nc3)CC2)C1.
What is the InChIKey of 1-(3-methylpyrrolidin-1-yl)-2-[4-[2-[[3-(trifluoromethoxy)phenyl]methylamino]pyrimidin-5-yl]piperazin-1-yl]ethanone?
The InChIKey is SBRAUEJFQZGDEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F3N6O2/c1-17-5-6-32(15-17)21(33)16-30-7-9-31(10-8-30)19-13-28-22(29-14-19)27-12-18-3-2-4-20(11-18)34-23(24,25)26/h2-4,11,13-14,17H,5-10,12,15-16H2,1H3,(H,27,28,29).
What are the key properties of 1-(3-methylpyrrolidin-1-yl)-2-[4-[2-[[3-(trifluoromethoxy)phenyl]methylamino]pyrimidin-5-yl]piperazin-1-yl]ethanone?
1-(3-methylpyrrolidin-1-yl)-2-[4-[2-[[3-(trifluoromethoxy)phenyl]methylamino]pyrimidin-5-yl]piperazin-1-yl]ethanone has a molecular weight of 478.52 g/mol, XLogP of 2.98, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylpyrrolidin-1-yl)-2-[4-[2-[[3-(trifluoromethoxy)phenyl]methylamino]pyrimidin-5-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 146648095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).