[3-(4-fluorophenyl)-4-[[methyl-[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone

C28H33F4N5O2 — CID 67532585

IUPAC[3-(4-fluorophenyl)-4-[[methyl-[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone
SMILESCN(CC1CN(C(=O)C2CCN(C(=O)C3(C)CC3)CC2)CC1c1ccc(F)cc1)c1ncc(C(F)(F)F)cn1
InChIInChI=1S/C28H33F4N5O2/c1-27(9-10-27)25(39)36-11-7-19(8-12-36)24(38)37-16-20(23(17-37)18-3-5-22(29)6-4-18)15-35(2)26-33-13-21(14-34-26)28(30,31)32/h3-6,13-14,19-20,23H,7-12,15-17H2,1-2H3
InChIKeyYYBJXRVMOQVUFF-UHFFFAOYSA-N
MW547.60 g/mol
LogP4.35
Rot. Bonds6

About [3-(4-fluorophenyl)-4-[[methyl-[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone

[3-(4-fluorophenyl)-4-[[methyl-[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone (PubChem CID 67532585) has the molecular formula C28H33F4N5O2 and a molecular weight of 547.60 g/mol. Its IUPAC name is [3-(4-fluorophenyl)-4-[[methyl-[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone.

Molecular Properties

Compound Name[3-(4-fluorophenyl)-4-[[methyl-[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone
PubChem CID67532585
Molecular FormulaC28H33F4N5O2
Molecular Weight547.60 g/mol
Exact Mass547.26
IUPAC Name[3-(4-fluorophenyl)-4-[[methyl-[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone
SMILESCN(CC1CN(C(=O)C2CCN(C(=O)C3(C)CC3)CC2)CC1c1ccc(F)cc1)c1ncc(C(F)(F)F)cn1
InChIInChI=1S/C28H33F4N5O2/c1-27(9-10-27)25(39)36-11-7-19(8-12-36)24(38)37-16-20(23(17-37)18-3-5-22(29)6-4-18)15-35(2)26-33-13-21(14-34-26)28(30,31)32/h3-6,13-14,19-20,23H,7-12,15-17H2,1-2H3
InChIKeyYYBJXRVMOQVUFF-UHFFFAOYSA-N
XLogP4.35
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.60
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [3-(4-fluorophenyl)-4-[[methyl-[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone with MolForge

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Related Compounds

[(3R,4R)-3-(4-fluorophenyl)-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone
CID 46897740
[(3S,4S)-3-(4-chlorophenyl)-4-[[(5-chloro-2-pyridinyl)-methylamino]methyl]pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone
CID 59448300
[(3S,4R)-4-(4-fluorophenyl)-1-[1-(3-methyloxetane-3-carbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]methylcarbamic acid
CID 90185312
[(3S,4S)-3-(3,4-dichlorophenyl)-4-[[ethyl-[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]pyrrolidin-1-yl]-[1-[1-(iodomethyl)cyclopropanecarbonyl]piperidin-4-yl]methanone
CID 67531366
[(3R,4S)-3-amino-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone
CID 67233661
N-[(4S)-4-(3,4-dichlorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-4,4,4-trifluoro-N-methylbutanamide
CID 143912989
[6-(trifluoromethyl)-3-pyridinyl] N-[4-(3,4-dichlorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 75988757
(4-fluorophenyl) N-[(3S,4R)-4-(4-fluorophenyl)-1-[1-[1-(trifluoromethyl)cyclobutanecarbonyl]piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 53244481
(3S,4S)-1-(1-acetylpiperidine-4-carbonyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluorophenyl)-N-methylpiperidine-4-carboxamide
CID 57398783
cyclobutyl N-[4-(4-chlorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 76753259
cyclohexyl N-[4-(4-chlorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 76753343
[(3S,4R)-3-(cyclopropylamino)-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone
CID 67237807

Frequently Asked Questions

What is the IUPAC name of [3-(4-fluorophenyl)-4-[[methyl-[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone?
The IUPAC name of [3-(4-fluorophenyl)-4-[[methyl-[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone (CID 67532585) is [3-(4-fluorophenyl)-4-[[methyl-[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone.
What is the SMILES notation for [3-(4-fluorophenyl)-4-[[methyl-[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone?
The canonical SMILES for [3-(4-fluorophenyl)-4-[[methyl-[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone is CN(CC1CN(C(=O)C2CCN(C(=O)C3(C)CC3)CC2)CC1c1ccc(F)cc1)c1ncc(C(F)(F)F)cn1.
What is the InChIKey of [3-(4-fluorophenyl)-4-[[methyl-[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone?
The InChIKey is YYBJXRVMOQVUFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F4N5O2/c1-27(9-10-27)25(39)36-11-7-19(8-12-36)24(38)37-16-20(23(17-37)18-3-5-22(29)6-4-18)15-35(2)26-33-13-21(14-34-26)28(30,31)32/h3-6,13-14,19-20,23H,7-12,15-17H2,1-2H3.
What are the key properties of [3-(4-fluorophenyl)-4-[[methyl-[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone?
[3-(4-fluorophenyl)-4-[[methyl-[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone has a molecular weight of 547.60 g/mol, XLogP of 4.35, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-fluorophenyl)-4-[[methyl-[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone is sourced from PubChem (CID 67532585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).