N-[[4-[[5-[4-(trifluoromethyl)piperidin-1-yl]pyrimidin-2-yl]amino]phenyl]methyl]pyrrolidine-3-carboxamide

C22H27F3N6O — CID 166062559

IUPACN-[[4-[[5-[4-(trifluoromethyl)piperidin-1-yl]pyrimidin-2-yl]amino]phenyl]methyl]pyrrolidine-3-carboxamide
SMILESO=C(NCc1ccc(Nc2ncc(N3CCC(C(F)(F)F)CC3)cn2)cc1)C1CCNC1
InChIInChI=1S/C22H27F3N6O/c23-22(24,25)17-6-9-31(10-7-17)19-13-28-21(29-14-19)30-18-3-1-15(2-4-18)11-27-20(32)16-5-8-26-12-16/h1-4,13-14,16-17,26H,5-12H2,(H,27,32)(H,28,29,30)
InChIKeyNWPSQCRYMAUNLF-UHFFFAOYSA-N
MW448.49 g/mol
LogP3.22
Rot. Bonds6

About N-[[4-[[5-[4-(trifluoromethyl)piperidin-1-yl]pyrimidin-2-yl]amino]phenyl]methyl]pyrrolidine-3-carboxamide

N-[[4-[[5-[4-(trifluoromethyl)piperidin-1-yl]pyrimidin-2-yl]amino]phenyl]methyl]pyrrolidine-3-carboxamide (PubChem CID 166062559) has the molecular formula C22H27F3N6O and a molecular weight of 448.49 g/mol. Its IUPAC name is N-[[4-[[5-[4-(trifluoromethyl)piperidin-1-yl]pyrimidin-2-yl]amino]phenyl]methyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[[4-[[5-[4-(trifluoromethyl)piperidin-1-yl]pyrimidin-2-yl]amino]phenyl]methyl]pyrrolidine-3-carboxamide
PubChem CID166062559
Molecular FormulaC22H27F3N6O
Molecular Weight448.49 g/mol
Exact Mass448.22
IUPAC NameN-[[4-[[5-[4-(trifluoromethyl)piperidin-1-yl]pyrimidin-2-yl]amino]phenyl]methyl]pyrrolidine-3-carboxamide
SMILESO=C(NCc1ccc(Nc2ncc(N3CCC(C(F)(F)F)CC3)cn2)cc1)C1CCNC1
InChIInChI=1S/C22H27F3N6O/c23-22(24,25)17-6-9-31(10-7-17)19-13-28-21(29-14-19)30-18-3-1-15(2-4-18)11-27-20(32)16-5-8-26-12-16/h1-4,13-14,16-17,26H,5-12H2,(H,27,32)(H,28,29,30)
InChIKeyNWPSQCRYMAUNLF-UHFFFAOYSA-N
XLogP3.22
TPSA82.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.49
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[[4-[[5-[4-(trifluoromethyl)piperidin-1-yl]pyrimidin-2-yl]amino]phenyl]methyl]pyrrolidine-3-carboxamide with MolForge

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Related Compounds

N-[[4-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]phenyl]methyl]pyrrolidine-2-carboxamide
CID 168752889
N-[[4-[[5-methyl-6-[4-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]amino]phenyl]methyl]-5-oxopyrrolidine-3-carboxamide
CID 166062185
4-[(pyrrolidine-3-carbonylamino)methyl]benzoic acid
CID 63005459
N-[(6-methyl-3-pyridinyl)methyl]pyrrolidine-3-carboxamide
CID 63005233
N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]pyrrolidine-3-carboxamide
CID 119399620
N-[(6-methyl-3-pyridinyl)methyl]pyrrolidine-3-carboxamide;dihydrochloride
CID 119853598
2-oxo-N-[[3-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]phenyl]methyl]pyrrolidine-3-carboxamide
CID 168752895
N-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]pyrrolidine-3-carboxamide;dihydrochloride
CID 119846267
(3S)-N-benzylpyrrolidine-3-carboxamide
CID 94915415
4-amino-N-[[4-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]phenyl]methyl]butanamide
CID 166062587
N-[[4-(2-methylpropanoylamino)phenyl]methyl]pyrrolidine-3-carboxamide
CID 63005207
(3R)-N-[[4-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide
CID 81141127

Frequently Asked Questions

What is the IUPAC name of N-[[4-[[5-[4-(trifluoromethyl)piperidin-1-yl]pyrimidin-2-yl]amino]phenyl]methyl]pyrrolidine-3-carboxamide?
The IUPAC name of N-[[4-[[5-[4-(trifluoromethyl)piperidin-1-yl]pyrimidin-2-yl]amino]phenyl]methyl]pyrrolidine-3-carboxamide (CID 166062559) is N-[[4-[[5-[4-(trifluoromethyl)piperidin-1-yl]pyrimidin-2-yl]amino]phenyl]methyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for N-[[4-[[5-[4-(trifluoromethyl)piperidin-1-yl]pyrimidin-2-yl]amino]phenyl]methyl]pyrrolidine-3-carboxamide?
The canonical SMILES for N-[[4-[[5-[4-(trifluoromethyl)piperidin-1-yl]pyrimidin-2-yl]amino]phenyl]methyl]pyrrolidine-3-carboxamide is O=C(NCc1ccc(Nc2ncc(N3CCC(C(F)(F)F)CC3)cn2)cc1)C1CCNC1.
What is the InChIKey of N-[[4-[[5-[4-(trifluoromethyl)piperidin-1-yl]pyrimidin-2-yl]amino]phenyl]methyl]pyrrolidine-3-carboxamide?
The InChIKey is NWPSQCRYMAUNLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3N6O/c23-22(24,25)17-6-9-31(10-7-17)19-13-28-21(29-14-19)30-18-3-1-15(2-4-18)11-27-20(32)16-5-8-26-12-16/h1-4,13-14,16-17,26H,5-12H2,(H,27,32)(H,28,29,30).
What are the key properties of N-[[4-[[5-[4-(trifluoromethyl)piperidin-1-yl]pyrimidin-2-yl]amino]phenyl]methyl]pyrrolidine-3-carboxamide?
N-[[4-[[5-[4-(trifluoromethyl)piperidin-1-yl]pyrimidin-2-yl]amino]phenyl]methyl]pyrrolidine-3-carboxamide has a molecular weight of 448.49 g/mol, XLogP of 3.22, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[[5-[4-(trifluoromethyl)piperidin-1-yl]pyrimidin-2-yl]amino]phenyl]methyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 166062559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).