3-[(4R)-3-[(dimethylamino)methyl]-1-[3-(5-fluoro-3-pyridinyl)propyl]-4-hydroxypiperidin-4-yl]benzamide

C23H31FN4O2 — CID 142404035

IUPAC3-[(4R)-3-[(dimethylamino)methyl]-1-[3-(5-fluoro-3-pyridinyl)propyl]-4-hydroxypiperidin-4-yl]benzamide
SMILESCN(C)CC1CN(CCCc2cncc(F)c2)CC[C@]1(O)c1cccc(C(N)=O)c1
InChIInChI=1S/C23H31FN4O2/c1-27(2)15-20-16-28(9-4-5-17-11-21(24)14-26-13-17)10-8-23(20,30)19-7-3-6-18(12-19)22(25)29/h3,6-7,11-14,20,30H,4-5,8-10,15-16H2,1-2H3,(H2,25,29)/t20?,23-/m0/s1
InChIKeyBBLLWIBLLLRZDG-AKRCKQFNSA-N
MW414.53 g/mol
LogP2.02
Rot. Bonds8

About 3-[(4R)-3-[(dimethylamino)methyl]-1-[3-(5-fluoro-3-pyridinyl)propyl]-4-hydroxypiperidin-4-yl]benzamide

3-[(4R)-3-[(dimethylamino)methyl]-1-[3-(5-fluoro-3-pyridinyl)propyl]-4-hydroxypiperidin-4-yl]benzamide (PubChem CID 142404035) has the molecular formula C23H31FN4O2 and a molecular weight of 414.53 g/mol. Its IUPAC name is 3-[(4R)-3-[(dimethylamino)methyl]-1-[3-(5-fluoro-3-pyridinyl)propyl]-4-hydroxypiperidin-4-yl]benzamide.

Molecular Properties

Compound Name3-[(4R)-3-[(dimethylamino)methyl]-1-[3-(5-fluoro-3-pyridinyl)propyl]-4-hydroxypiperidin-4-yl]benzamide
PubChem CID142404035
Molecular FormulaC23H31FN4O2
Molecular Weight414.53 g/mol
Exact Mass414.24
IUPAC Name3-[(4R)-3-[(dimethylamino)methyl]-1-[3-(5-fluoro-3-pyridinyl)propyl]-4-hydroxypiperidin-4-yl]benzamide
SMILESCN(C)CC1CN(CCCc2cncc(F)c2)CC[C@]1(O)c1cccc(C(N)=O)c1
InChIInChI=1S/C23H31FN4O2/c1-27(2)15-20-16-28(9-4-5-17-11-21(24)14-26-13-17)10-8-23(20,30)19-7-3-6-18(12-19)22(25)29/h3,6-7,11-14,20,30H,4-5,8-10,15-16H2,1-2H3,(H2,25,29)/t20?,23-/m0/s1
InChIKeyBBLLWIBLLLRZDG-AKRCKQFNSA-N
XLogP2.02
TPSA82.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(3R,4R)-1-[3-(2-chloro-4-fluorophenyl)propyl]-3-[(dimethylamino)methyl]-4-hydroxypiperidin-4-yl]benzamide;hydrochloride
CID 135240740
3-[3-[(dimethylamino)methyl]-4-hydroxy-1-(2-thiophen-3-ylethyl)piperidin-4-yl]benzamide;hydrochloride
CID 135240428
3-[2-chloro-3-[(dimethylamino)methyl]-2-(4-fluorophenyl)-4-hydroxy-1-propylpiperidin-4-yl]benzamide
CID 135240753
3-[2-[(dimethylamino)methyl]-1-[3-(5-fluoro-3-pyridinyl)propyl]-4-hydroxypiperidin-4-yl]benzonitrile
CID 153406206
1-benzyl-3-[(dimethylamino)methyl]-4-(3-hydroxyphenyl)piperidin-4-ol
CID 141444113
3-[1-[3-(1-hydroxycyclohexyl)propyl]-3,4-dimethylpiperidin-4-yl]benzamide
CID 11199610
3-[(3S,4S)-1-[2-[3-(1-hydroxycyclohexyl)phenyl]ethyl]-3,4-dimethylpiperidin-4-yl]benzamide
CID 11351026
[9-[2-(5-fluoro-3-pyridinyl)ethyl]-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-phenylmethanone
CID 118570230
3-[1-[2-(4-cyanophenyl)ethyl]-3,4-dimethylpiperidin-4-yl]benzamide
CID 11187573
(3S,4R)-3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidine-1-carboxylic acid
CID 175115772
[9-[2-(5-fluoro-3-pyridinyl)ethyl]-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-phenylmethanone;hydrochloride
CID 130202680
3-[1-[3-(1-methoxycyclohexyl)propyl]-3,4-dimethylpiperidin-4-yl]benzamide
CID 11440581

Frequently Asked Questions

What is the IUPAC name of 3-[(4R)-3-[(dimethylamino)methyl]-1-[3-(5-fluoro-3-pyridinyl)propyl]-4-hydroxypiperidin-4-yl]benzamide?
The IUPAC name of 3-[(4R)-3-[(dimethylamino)methyl]-1-[3-(5-fluoro-3-pyridinyl)propyl]-4-hydroxypiperidin-4-yl]benzamide (CID 142404035) is 3-[(4R)-3-[(dimethylamino)methyl]-1-[3-(5-fluoro-3-pyridinyl)propyl]-4-hydroxypiperidin-4-yl]benzamide.
What is the SMILES notation for 3-[(4R)-3-[(dimethylamino)methyl]-1-[3-(5-fluoro-3-pyridinyl)propyl]-4-hydroxypiperidin-4-yl]benzamide?
The canonical SMILES for 3-[(4R)-3-[(dimethylamino)methyl]-1-[3-(5-fluoro-3-pyridinyl)propyl]-4-hydroxypiperidin-4-yl]benzamide is CN(C)CC1CN(CCCc2cncc(F)c2)CC[C@]1(O)c1cccc(C(N)=O)c1.
What is the InChIKey of 3-[(4R)-3-[(dimethylamino)methyl]-1-[3-(5-fluoro-3-pyridinyl)propyl]-4-hydroxypiperidin-4-yl]benzamide?
The InChIKey is BBLLWIBLLLRZDG-AKRCKQFNSA-N. The full InChI is InChI=1S/C23H31FN4O2/c1-27(2)15-20-16-28(9-4-5-17-11-21(24)14-26-13-17)10-8-23(20,30)19-7-3-6-18(12-19)22(25)29/h3,6-7,11-14,20,30H,4-5,8-10,15-16H2,1-2H3,(H2,25,29)/t20?,23-/m0/s1.
What are the key properties of 3-[(4R)-3-[(dimethylamino)methyl]-1-[3-(5-fluoro-3-pyridinyl)propyl]-4-hydroxypiperidin-4-yl]benzamide?
3-[(4R)-3-[(dimethylamino)methyl]-1-[3-(5-fluoro-3-pyridinyl)propyl]-4-hydroxypiperidin-4-yl]benzamide has a molecular weight of 414.53 g/mol, XLogP of 2.02, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4R)-3-[(dimethylamino)methyl]-1-[3-(5-fluoro-3-pyridinyl)propyl]-4-hydroxypiperidin-4-yl]benzamide is sourced from PubChem (CID 142404035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).