1-[3-(benzylamino)-1-[5-(2,5-difluoro-4-methoxyphenyl)-3-(hydroxymethyl)-2-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol

C27H29F4N3O3 — CID 170601061

IUPAC1-[3-(benzylamino)-1-[5-(2,5-difluoro-4-methoxyphenyl)-3-(hydroxymethyl)-2-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol
SMILESCOc1cc(F)c(-c2cnc(N3CCCC(NCc4ccccc4)(C(O)C(F)F)C3)c(CO)c2)cc1F
InChIInChI=1S/C27H29F4N3O3/c1-37-23-12-21(28)20(11-22(23)29)18-10-19(15-35)26(32-14-18)34-9-5-8-27(16-34,24(36)25(30)31)33-13-17-6-3-2-4-7-17/h2-4,6-7,10-12,14,24-25,33,35-36H,5,8-9,13,15-16H2,1H3
InChIKeyJVTPQKDOKFGTPN-UHFFFAOYSA-N
MW519.54 g/mol
LogP4.28
Rot. Bonds9

About 1-[3-(benzylamino)-1-[5-(2,5-difluoro-4-methoxyphenyl)-3-(hydroxymethyl)-2-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol

1-[3-(benzylamino)-1-[5-(2,5-difluoro-4-methoxyphenyl)-3-(hydroxymethyl)-2-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol (PubChem CID 170601061) has the molecular formula C27H29F4N3O3 and a molecular weight of 519.54 g/mol. Its IUPAC name is 1-[3-(benzylamino)-1-[5-(2,5-difluoro-4-methoxyphenyl)-3-(hydroxymethyl)-2-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol.

Molecular Properties

Compound Name1-[3-(benzylamino)-1-[5-(2,5-difluoro-4-methoxyphenyl)-3-(hydroxymethyl)-2-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol
PubChem CID170601061
Molecular FormulaC27H29F4N3O3
Molecular Weight519.54 g/mol
Exact Mass519.21
IUPAC Name1-[3-(benzylamino)-1-[5-(2,5-difluoro-4-methoxyphenyl)-3-(hydroxymethyl)-2-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol
SMILESCOc1cc(F)c(-c2cnc(N3CCCC(NCc4ccccc4)(C(O)C(F)F)C3)c(CO)c2)cc1F
InChIInChI=1S/C27H29F4N3O3/c1-37-23-12-21(28)20(11-22(23)29)18-10-19(15-35)26(32-14-18)34-9-5-8-27(16-34,24(36)25(30)31)33-13-17-6-3-2-4-7-17/h2-4,6-7,10-12,14,24-25,33,35-36H,5,8-9,13,15-16H2,1H3
InChIKeyJVTPQKDOKFGTPN-UHFFFAOYSA-N
XLogP4.28
TPSA77.85 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.54
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-(benzylamino)-1-[6-(2,5-difluoro-4-methoxyphenyl)-4-(hydroxymethyl)pyridazin-3-yl]piperidin-3-yl]-2,2-difluoroethanol;ethane
CID 170601214
1-[3-(benzylamino)-1-[2-(2,5-difluoro-4-methoxyphenyl)-5-(hydroxymethyl)-1,3-thiazol-4-yl]piperidin-3-yl]-2,2-difluoroethanol
CID 170601142
(1S)-1-[(3R)-3-(benzylamino)-1-[5-(chloromethyl)-2-(2,5-difluoro-4-methoxyphenyl)-1,3-thiazol-4-yl]piperidin-3-yl]-2,2-difluoroethanol
CID 176801972
ethane;methyl 2-[3-(benzylamino)-3-(2,2-difluoro-1-hydroxyethyl)piperidin-1-yl]-5-(2,5-difluoro-4-methoxyphenyl)benzoate
CID 170601063
(1S)-1-[(3R)-3-(benzylamino)-1-[6-(3,5-difluoro-4-methoxyphenyl)-4-(hydroxymethyl)-3-pyridinyl]azepan-3-yl]-2,2-difluoroethanol
CID 176722430
(1S)-1-[(3R)-3-(benzylamino)-1-[4-(chloromethyl)-6-(3,5-difluoro-4-methoxyphenyl)-3-pyridinyl]azepan-3-yl]-2,2-difluoroethanol
CID 176722402
[[9-[[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-2-(2,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-yl]amino]methyl N-benzylcarbamate
CID 176591557
(1S)-1-[(3R)-3-amino-1-[3-[(6-aminopurin-9-yl)methyl]-5-(2,5-difluoro-4-methoxyphenyl)-2-pyridinyl]-4-fluoropiperidin-3-yl]-2,2-difluoroethanol
CID 170601109
N-[9-[[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-2-(2,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-yl]-2-phenylacetamide
CID 176591514
1-[(3R)-3-amino-1-[2-[(6-aminopurin-9-yl)methyl]-4-(2,5-difluoro-4-methoxyphenyl)phenyl]piperidin-3-yl]-2,2-difluoroethanol
CID 170347847
(1S)-1-[(3R)-3-amino-1-[6-(2,5-difluoro-4-methoxyphenyl)-4-(pyrazolo[3,4-b]pyrazin-1-ylmethyl)-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol
CID 176734162
(1S)-1-[(3R)-3-(benzylamino)piperidin-3-yl]-2,2-difluoroethanol
CID 170414658

Frequently Asked Questions

What is the IUPAC name of 1-[3-(benzylamino)-1-[5-(2,5-difluoro-4-methoxyphenyl)-3-(hydroxymethyl)-2-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol?
The IUPAC name of 1-[3-(benzylamino)-1-[5-(2,5-difluoro-4-methoxyphenyl)-3-(hydroxymethyl)-2-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol (CID 170601061) is 1-[3-(benzylamino)-1-[5-(2,5-difluoro-4-methoxyphenyl)-3-(hydroxymethyl)-2-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol.
What is the SMILES notation for 1-[3-(benzylamino)-1-[5-(2,5-difluoro-4-methoxyphenyl)-3-(hydroxymethyl)-2-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol?
The canonical SMILES for 1-[3-(benzylamino)-1-[5-(2,5-difluoro-4-methoxyphenyl)-3-(hydroxymethyl)-2-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol is COc1cc(F)c(-c2cnc(N3CCCC(NCc4ccccc4)(C(O)C(F)F)C3)c(CO)c2)cc1F.
What is the InChIKey of 1-[3-(benzylamino)-1-[5-(2,5-difluoro-4-methoxyphenyl)-3-(hydroxymethyl)-2-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol?
The InChIKey is JVTPQKDOKFGTPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F4N3O3/c1-37-23-12-21(28)20(11-22(23)29)18-10-19(15-35)26(32-14-18)34-9-5-8-27(16-34,24(36)25(30)31)33-13-17-6-3-2-4-7-17/h2-4,6-7,10-12,14,24-25,33,35-36H,5,8-9,13,15-16H2,1H3.
What are the key properties of 1-[3-(benzylamino)-1-[5-(2,5-difluoro-4-methoxyphenyl)-3-(hydroxymethyl)-2-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol?
1-[3-(benzylamino)-1-[5-(2,5-difluoro-4-methoxyphenyl)-3-(hydroxymethyl)-2-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol has a molecular weight of 519.54 g/mol, XLogP of 4.28, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(benzylamino)-1-[5-(2,5-difluoro-4-methoxyphenyl)-3-(hydroxymethyl)-2-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol is sourced from PubChem (CID 170601061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).