[2-(4,4-difluoropiperidin-1-yl)pyrimidin-5-yl]-[4-[(3R)-3-methylpiperidin-1-yl]piperidin-1-yl]methanone

C21H31F2N5O — CID 118190139

IUPAC[2-(4,4-difluoropiperidin-1-yl)pyrimidin-5-yl]-[4-[(3R)-3-methylpiperidin-1-yl]piperidin-1-yl]methanone
SMILESC[C@@H]1CCCN(C2CCN(C(=O)c3cnc(N4CCC(F)(F)CC4)nc3)CC2)C1
InChIInChI=1S/C21H31F2N5O/c1-16-3-2-8-28(15-16)18-4-9-26(10-5-18)19(29)17-13-24-20(25-14-17)27-11-6-21(22,23)7-12-27/h13-14,16,18H,2-12,15H2,1H3/t16-/m1/s1
InChIKeyGRMMSDZISXOCAZ-MRXNPFEDSA-N
MW407.51 g/mol
LogP3.05
Rot. Bonds3

About [2-(4,4-difluoropiperidin-1-yl)pyrimidin-5-yl]-[4-[(3R)-3-methylpiperidin-1-yl]piperidin-1-yl]methanone

[2-(4,4-difluoropiperidin-1-yl)pyrimidin-5-yl]-[4-[(3R)-3-methylpiperidin-1-yl]piperidin-1-yl]methanone (PubChem CID 118190139) has the molecular formula C21H31F2N5O and a molecular weight of 407.51 g/mol. Its IUPAC name is [2-(4,4-difluoropiperidin-1-yl)pyrimidin-5-yl]-[4-[(3R)-3-methylpiperidin-1-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[2-(4,4-difluoropiperidin-1-yl)pyrimidin-5-yl]-[4-[(3R)-3-methylpiperidin-1-yl]piperidin-1-yl]methanone
PubChem CID118190139
Molecular FormulaC21H31F2N5O
Molecular Weight407.51 g/mol
Exact Mass407.25
IUPAC Name[2-(4,4-difluoropiperidin-1-yl)pyrimidin-5-yl]-[4-[(3R)-3-methylpiperidin-1-yl]piperidin-1-yl]methanone
SMILESC[C@@H]1CCCN(C2CCN(C(=O)c3cnc(N4CCC(F)(F)CC4)nc3)CC2)C1
InChIInChI=1S/C21H31F2N5O/c1-16-3-2-8-28(15-16)18-4-9-26(10-5-18)19(29)17-13-24-20(25-14-17)27-11-6-21(22,23)7-12-27/h13-14,16,18H,2-12,15H2,1H3/t16-/m1/s1
InChIKeyGRMMSDZISXOCAZ-MRXNPFEDSA-N
XLogP3.05
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(3R)-3-Methyl-1,4'-bipiperidin-1'-yl][2-(morpholin-4-yl)pyrimidin-5-yl]methanone
CID 118166529
[(3R)-3-Methyl-1,4'-bipiperidin-1'-yl][2-(2-oxa-6-azaspiro[3.3]hept-6-yl)pyrimidin-5-yl]methanone
CID 118166552
(4-Fluoropiperidin-1-yl)-pyrimidin-5-ylmethanone
CID 172438563
(2-cyclopropylpyrimidin-5-yl)-[(2R)-2-[2-(dimethylamino)ethyl]piperidin-1-yl]methanone
CID 95870094
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-propan-2-ylpyrimidine-5-carboxamide
CID 97941770
[2-(ethylamino)pyrimidin-5-yl]-[(2R)-2-[2-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl]methanone
CID 125166997
2-methyl-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrimidine-5-carboxamide
CID 57833070
(4-Aminopiperidin-1-yl)-[4-(butylamino)-2-(trifluoromethyl)pyrimidin-5-yl]methanone
CID 59625434
2-ethyl-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrimidine-5-carboxamide
CID 70672879
N-cyclopropyl-N-[(3S,4R)-3-fluoro-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]-2-[(methylideneamino)-(methyliminomethyl)amino]pyrimidine-5-carboxamide
CID 144486239
[2-(4,4-Difluoropiperidin-1-yl)pyrimidin-5-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
CID 144865140
CID 145463799
CID 145463799

Frequently Asked Questions

What is the IUPAC name of [2-(4,4-difluoropiperidin-1-yl)pyrimidin-5-yl]-[4-[(3R)-3-methylpiperidin-1-yl]piperidin-1-yl]methanone?
The IUPAC name of [2-(4,4-difluoropiperidin-1-yl)pyrimidin-5-yl]-[4-[(3R)-3-methylpiperidin-1-yl]piperidin-1-yl]methanone (CID 118190139) is [2-(4,4-difluoropiperidin-1-yl)pyrimidin-5-yl]-[4-[(3R)-3-methylpiperidin-1-yl]piperidin-1-yl]methanone.
What is the SMILES notation for [2-(4,4-difluoropiperidin-1-yl)pyrimidin-5-yl]-[4-[(3R)-3-methylpiperidin-1-yl]piperidin-1-yl]methanone?
The canonical SMILES for [2-(4,4-difluoropiperidin-1-yl)pyrimidin-5-yl]-[4-[(3R)-3-methylpiperidin-1-yl]piperidin-1-yl]methanone is C[C@@H]1CCCN(C2CCN(C(=O)c3cnc(N4CCC(F)(F)CC4)nc3)CC2)C1.
What is the InChIKey of [2-(4,4-difluoropiperidin-1-yl)pyrimidin-5-yl]-[4-[(3R)-3-methylpiperidin-1-yl]piperidin-1-yl]methanone?
The InChIKey is GRMMSDZISXOCAZ-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H31F2N5O/c1-16-3-2-8-28(15-16)18-4-9-26(10-5-18)19(29)17-13-24-20(25-14-17)27-11-6-21(22,23)7-12-27/h13-14,16,18H,2-12,15H2,1H3/t16-/m1/s1.
What are the key properties of [2-(4,4-difluoropiperidin-1-yl)pyrimidin-5-yl]-[4-[(3R)-3-methylpiperidin-1-yl]piperidin-1-yl]methanone?
[2-(4,4-difluoropiperidin-1-yl)pyrimidin-5-yl]-[4-[(3R)-3-methylpiperidin-1-yl]piperidin-1-yl]methanone has a molecular weight of 407.51 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4,4-difluoropiperidin-1-yl)pyrimidin-5-yl]-[4-[(3R)-3-methylpiperidin-1-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 118190139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).