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

C20H22F5N5O — CID 165402834

IUPAC(3R)-1-[4-[[4-(3,3-difluoropyrrolidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidin-3-ol
SMILESO[C@@H]1CCCN(c2ccc(Nc3ncc(C(F)(F)F)c(N4CCC(F)(F)C4)n3)cc2)C1
InChIInChI=1S/C20H22F5N5O/c21-19(22)7-9-30(12-19)17-16(20(23,24)25)10-26-18(28-17)27-13-3-5-14(6-4-13)29-8-1-2-15(31)11-29/h3-6,10,15,31H,1-2,7-9,11-12H2,(H,26,27,28)/t15-/m1/s1
InChIKeyCHZUNGCEMSHICO-OAHLLOKOSA-N
MW443.42 g/mol
LogP4.05
Rot. Bonds4

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

(3R)-1-[4-[[4-(3,3-difluoropyrrolidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidin-3-ol (PubChem CID 165402834) has the molecular formula C20H22F5N5O and a molecular weight of 443.42 g/mol. Its IUPAC name is (3R)-1-[4-[[4-(3,3-difluoropyrrolidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidin-3-ol.

Molecular Properties

Compound Name(3R)-1-[4-[[4-(3,3-difluoropyrrolidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidin-3-ol
PubChem CID165402834
Molecular FormulaC20H22F5N5O
Molecular Weight443.42 g/mol
Exact Mass443.17
IUPAC Name(3R)-1-[4-[[4-(3,3-difluoropyrrolidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidin-3-ol
SMILESO[C@@H]1CCCN(c2ccc(Nc3ncc(C(F)(F)F)c(N4CCC(F)(F)C4)n3)cc2)C1
InChIInChI=1S/C20H22F5N5O/c21-19(22)7-9-30(12-19)17-16(20(23,24)25)10-26-18(28-17)27-13-3-5-14(6-4-13)29-8-1-2-15(31)11-29/h3-6,10,15,31H,1-2,7-9,11-12H2,(H,26,27,28)/t15-/m1/s1
InChIKeyCHZUNGCEMSHICO-OAHLLOKOSA-N
XLogP4.05
TPSA64.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.42
LogP ≤ 54.05
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

1-[4-[[4-(2,3-dimethylpyrrolidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidin-3-ol
CID 165402825
(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
ethane;1-[2-[2-methyl-4-[3-(methylamino)oxetan-3-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]piperidin-3-ol
CID 170954039
N-[4-(ethylaminosulfanyl)phenyl]-4-(3-methylpiperidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-amine
CID 170953905
4-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]-N-[4-(3-morpholin-4-ylazetidin-1-yl)phenyl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 165402850
1-cyclopentyl-7-[4-(3-hydroxypiperidin-1-yl)anilino]pyrimido[4,5-d]pyrimidin-2-one
CID 68860000
4-[2-(4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carboxamide
CID 175343864
N-[1-[2-(4-carbamoylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]carbamate
CID 21080320
(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-(2-cyanomorpholin-4-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-3-hydroxypiperidin-4-yl]carbamate
CID 165402867

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[4-[[4-(3,3-difluoropyrrolidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidin-3-ol?
The IUPAC name of (3R)-1-[4-[[4-(3,3-difluoropyrrolidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidin-3-ol (CID 165402834) is (3R)-1-[4-[[4-(3,3-difluoropyrrolidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidin-3-ol.
What is the SMILES notation for (3R)-1-[4-[[4-(3,3-difluoropyrrolidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidin-3-ol?
The canonical SMILES for (3R)-1-[4-[[4-(3,3-difluoropyrrolidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidin-3-ol is O[C@@H]1CCCN(c2ccc(Nc3ncc(C(F)(F)F)c(N4CCC(F)(F)C4)n3)cc2)C1.
What is the InChIKey of (3R)-1-[4-[[4-(3,3-difluoropyrrolidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidin-3-ol?
The InChIKey is CHZUNGCEMSHICO-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H22F5N5O/c21-19(22)7-9-30(12-19)17-16(20(23,24)25)10-26-18(28-17)27-13-3-5-14(6-4-13)29-8-1-2-15(31)11-29/h3-6,10,15,31H,1-2,7-9,11-12H2,(H,26,27,28)/t15-/m1/s1.
What are the key properties of (3R)-1-[4-[[4-(3,3-difluoropyrrolidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidin-3-ol?
(3R)-1-[4-[[4-(3,3-difluoropyrrolidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidin-3-ol has a molecular weight of 443.42 g/mol, XLogP of 4.05, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[4-[[4-(3,3-difluoropyrrolidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidin-3-ol is sourced from PubChem (CID 165402834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).