1-[4-[[4-(2,3-dimethylpyrrolidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidin-3-ol

C22H28F3N5O — CID 165402825

IUPAC1-[4-[[4-(2,3-dimethylpyrrolidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidin-3-ol
SMILESCC1CCN(c2nc(Nc3ccc(N4CCCC(O)C4)cc3)ncc2C(F)(F)F)C1C
InChIInChI=1S/C22H28F3N5O/c1-14-9-11-30(15(14)2)20-19(22(23,24)25)12-26-21(28-20)27-16-5-7-17(8-6-16)29-10-3-4-18(31)13-29/h5-8,12,14-15,18,31H,3-4,9-11,13H2,1-2H3,(H,26,27,28)
InChIKeyMYDIVJRENZBNSJ-UHFFFAOYSA-N
MW435.49 g/mol
LogP4.43
Rot. Bonds4

About 1-[4-[[4-(2,3-dimethylpyrrolidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidin-3-ol

1-[4-[[4-(2,3-dimethylpyrrolidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidin-3-ol (PubChem CID 165402825) has the molecular formula C22H28F3N5O and a molecular weight of 435.49 g/mol. Its IUPAC name is 1-[4-[[4-(2,3-dimethylpyrrolidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidin-3-ol.

Molecular Properties

Compound Name1-[4-[[4-(2,3-dimethylpyrrolidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidin-3-ol
PubChem CID165402825
Molecular FormulaC22H28F3N5O
Molecular Weight435.49 g/mol
Exact Mass435.22
IUPAC Name1-[4-[[4-(2,3-dimethylpyrrolidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidin-3-ol
SMILESCC1CCN(c2nc(Nc3ccc(N4CCCC(O)C4)cc3)ncc2C(F)(F)F)C1C
InChIInChI=1S/C22H28F3N5O/c1-14-9-11-30(15(14)2)20-19(22(23,24)25)12-26-21(28-20)27-16-5-7-17(8-6-16)29-10-3-4-18(31)13-29/h5-8,12,14-15,18,31H,3-4,9-11,13H2,1-2H3,(H,26,27,28)
InChIKeyMYDIVJRENZBNSJ-UHFFFAOYSA-N
XLogP4.43
TPSA64.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.49
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

(3R)-1-[4-[[4-(3,3-difluoropyrrolidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidin-3-ol
CID 165402834
(3S)-1-[2-(4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-ol
CID 165402838
1-[4-[[4-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-(propan-2-ylamino)phenyl]piperidin-3-ol
CID 165402853
N-[4-(ethylaminosulfanyl)phenyl]-4-(3-methylpiperidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-amine
CID 170953905
1-cyclopentyl-7-[4-(3-hydroxypiperidin-1-yl)anilino]pyrimido[4,5-d]pyrimidin-2-one
CID 68860000
ethane;1-[2-[2-methyl-4-[3-(methylamino)oxetan-3-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]piperidin-3-ol
CID 170954039
4-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]-N-[4-(3-morpholin-4-ylazetidin-1-yl)phenyl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 165402850
4-[2-(4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carboxamide
CID 175343864
tert-butyl N-[1-[4-[[4-(2-cyanomorpholin-4-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-3-hydroxypiperidin-4-yl]carbamate
CID 165402867
(3R)-1-[4-(hydroxyamino)phenyl]piperidin-3-ol
CID 174597326
(3S)-1-[4-(hydroxyamino)phenyl]piperidin-3-ol
CID 175262082
tert-butyl N-[1-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]carbamate
CID 86675723

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-(2,3-dimethylpyrrolidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidin-3-ol?
The IUPAC name of 1-[4-[[4-(2,3-dimethylpyrrolidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidin-3-ol (CID 165402825) is 1-[4-[[4-(2,3-dimethylpyrrolidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidin-3-ol.
What is the SMILES notation for 1-[4-[[4-(2,3-dimethylpyrrolidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidin-3-ol?
The canonical SMILES for 1-[4-[[4-(2,3-dimethylpyrrolidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidin-3-ol is CC1CCN(c2nc(Nc3ccc(N4CCCC(O)C4)cc3)ncc2C(F)(F)F)C1C.
What is the InChIKey of 1-[4-[[4-(2,3-dimethylpyrrolidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidin-3-ol?
The InChIKey is MYDIVJRENZBNSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F3N5O/c1-14-9-11-30(15(14)2)20-19(22(23,24)25)12-26-21(28-20)27-16-5-7-17(8-6-16)29-10-3-4-18(31)13-29/h5-8,12,14-15,18,31H,3-4,9-11,13H2,1-2H3,(H,26,27,28).
What are the key properties of 1-[4-[[4-(2,3-dimethylpyrrolidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidin-3-ol?
1-[4-[[4-(2,3-dimethylpyrrolidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidin-3-ol has a molecular weight of 435.49 g/mol, XLogP of 4.43, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-(2,3-dimethylpyrrolidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidin-3-ol is sourced from PubChem (CID 165402825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).