ethane;[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-(6-pyrimidin-4-yl-1,2-dihydropyridin-5-yl)methanone;formonitrile

C25H30FN5O — CID 155731527

IUPACethane;[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-(6-pyrimidin-4-yl-1,2-dihydropyridin-5-yl)methanone;formonitrile
SMILESC#N.CC.O=C(C1=C(c2ccncn2)NCC=C1)N1CCC(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C22H23FN4O.C2H6.CHN/c23-18-5-3-16(4-6-18)14-17-8-12-27(13-9-17)22(28)19-2-1-10-25-21(19)20-7-11-24-15-26-20;2*1-2/h1-7,11,15,17,25H,8-10,12-14H2;1-2H3;1H
InChIKeyUIJWQFXYYVSBIY-UHFFFAOYSA-N
MW435.55 g/mol
LogP4.13
Rot. Bonds4

About ethane;[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-(6-pyrimidin-4-yl-1,2-dihydropyridin-5-yl)methanone;formonitrile

ethane;[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-(6-pyrimidin-4-yl-1,2-dihydropyridin-5-yl)methanone;formonitrile (PubChem CID 155731527) has the molecular formula C25H30FN5O and a molecular weight of 435.55 g/mol. Its IUPAC name is ethane;[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-(6-pyrimidin-4-yl-1,2-dihydropyridin-5-yl)methanone;formonitrile.

Molecular Properties

Compound Nameethane;[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-(6-pyrimidin-4-yl-1,2-dihydropyridin-5-yl)methanone;formonitrile
PubChem CID155731527
Molecular FormulaC25H30FN5O
Molecular Weight435.55 g/mol
Exact Mass435.24
IUPAC Nameethane;[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-(6-pyrimidin-4-yl-1,2-dihydropyridin-5-yl)methanone;formonitrile
SMILESC#N.CC.O=C(C1=C(c2ccncn2)NCC=C1)N1CCC(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C22H23FN4O.C2H6.CHN/c23-18-5-3-16(4-6-18)14-17-8-12-27(13-9-17)22(28)19-2-1-10-25-21(19)20-7-11-24-15-26-20;2*1-2/h1-7,11,15,17,25H,8-10,12-14H2;1-2H3;1H
InChIKeyUIJWQFXYYVSBIY-UHFFFAOYSA-N
XLogP4.13
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-fluorophenoxy)-1-[4-(pyridin-4-ylmethyl)piperidin-1-yl]ethanone
CID 110102862
(3,5-difluorophenyl)-[4-(pyridin-4-ylmethyl)piperidin-1-yl]methanone
CID 110102830
(4-benzylpiperidin-1-yl)-(2,3,5,6-tetrafluoro-4-hydroxyphenyl)methanone;ethane;sulfane
CID 159975613
(6-amino-3-pyridinyl)-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methanone
CID 70706949
1-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]butan-1-one
CID 110289503
2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-N,2-dioxoacetamide
CID 167457452
N-[4-chloro-3-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]phenyl]pyrazine-2-carboxamide
CID 24995162
3-[(4-fluorophenyl)methyl]-N-pyridin-4-ylpyrrolidine-1-carboxamide
CID 138996907
(4-benzylpiperidin-1-yl)-[7-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
CID 46074606
1-[4-[3-(4-fluorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]ethanone
CID 91065681
[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)methanone
CID 59105220
N-(4-fluorophenyl)-1-methyl-3-[[1-(pyridine-4-carbonyl)piperidin-4-yl]methyl]pyrazole-4-carboxamide
CID 95815275

Frequently Asked Questions

What is the IUPAC name of ethane;[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-(6-pyrimidin-4-yl-1,2-dihydropyridin-5-yl)methanone;formonitrile?
The IUPAC name of ethane;[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-(6-pyrimidin-4-yl-1,2-dihydropyridin-5-yl)methanone;formonitrile (CID 155731527) is ethane;[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-(6-pyrimidin-4-yl-1,2-dihydropyridin-5-yl)methanone;formonitrile.
What is the SMILES notation for ethane;[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-(6-pyrimidin-4-yl-1,2-dihydropyridin-5-yl)methanone;formonitrile?
The canonical SMILES for ethane;[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-(6-pyrimidin-4-yl-1,2-dihydropyridin-5-yl)methanone;formonitrile is C#N.CC.O=C(C1=C(c2ccncn2)NCC=C1)N1CCC(Cc2ccc(F)cc2)CC1.
What is the InChIKey of ethane;[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-(6-pyrimidin-4-yl-1,2-dihydropyridin-5-yl)methanone;formonitrile?
The InChIKey is UIJWQFXYYVSBIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O.C2H6.CHN/c23-18-5-3-16(4-6-18)14-17-8-12-27(13-9-17)22(28)19-2-1-10-25-21(19)20-7-11-24-15-26-20;2*1-2/h1-7,11,15,17,25H,8-10,12-14H2;1-2H3;1H.
What are the key properties of ethane;[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-(6-pyrimidin-4-yl-1,2-dihydropyridin-5-yl)methanone;formonitrile?
ethane;[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-(6-pyrimidin-4-yl-1,2-dihydropyridin-5-yl)methanone;formonitrile has a molecular weight of 435.55 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-(6-pyrimidin-4-yl-1,2-dihydropyridin-5-yl)methanone;formonitrile is sourced from PubChem (CID 155731527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).