3-[(3S,4R)-1-[3-(2-chloro-4-fluorophenyl)propyl]-3-[(dimethylamino)methyl]-2-hydroxypiperidin-4-yl]benzamide

C24H31ClFN3O2 — CID 151303971

IUPAC3-[(3S,4R)-1-[3-(2-chloro-4-fluorophenyl)propyl]-3-[(dimethylamino)methyl]-2-hydroxypiperidin-4-yl]benzamide
SMILESCN(C)C[C@H]1C(O)N(CCCc2ccc(F)cc2Cl)CC[C@H]1c1cccc(C(N)=O)c1
InChIInChI=1S/C24H31ClFN3O2/c1-28(2)15-21-20(17-5-3-6-18(13-17)23(27)30)10-12-29(24(21)31)11-4-7-16-8-9-19(26)14-22(16)25/h3,5-6,8-9,13-14,20-21,24,31H,4,7,10-12,15H2,1-2H3,(H2,27,30)/t20-,21+,24?/m0/s1
InChIKeyOCZQWOJCQPTLDO-LDJQHZOJSA-N
MW447.98 g/mol
LogP3.50
Rot. Bonds8

About 3-[(3S,4R)-1-[3-(2-chloro-4-fluorophenyl)propyl]-3-[(dimethylamino)methyl]-2-hydroxypiperidin-4-yl]benzamide

3-[(3S,4R)-1-[3-(2-chloro-4-fluorophenyl)propyl]-3-[(dimethylamino)methyl]-2-hydroxypiperidin-4-yl]benzamide (PubChem CID 151303971) has the molecular formula C24H31ClFN3O2 and a molecular weight of 447.98 g/mol. Its IUPAC name is 3-[(3S,4R)-1-[3-(2-chloro-4-fluorophenyl)propyl]-3-[(dimethylamino)methyl]-2-hydroxypiperidin-4-yl]benzamide.

Molecular Properties

Compound Name3-[(3S,4R)-1-[3-(2-chloro-4-fluorophenyl)propyl]-3-[(dimethylamino)methyl]-2-hydroxypiperidin-4-yl]benzamide
PubChem CID151303971
Molecular FormulaC24H31ClFN3O2
Molecular Weight447.98 g/mol
Exact Mass447.21
IUPAC Name3-[(3S,4R)-1-[3-(2-chloro-4-fluorophenyl)propyl]-3-[(dimethylamino)methyl]-2-hydroxypiperidin-4-yl]benzamide
SMILESCN(C)C[C@H]1C(O)N(CCCc2ccc(F)cc2Cl)CC[C@H]1c1cccc(C(N)=O)c1
InChIInChI=1S/C24H31ClFN3O2/c1-28(2)15-21-20(17-5-3-6-18(13-17)23(27)30)10-12-29(24(21)31)11-4-7-16-8-9-19(26)14-22(16)25/h3,5-6,8-9,13-14,20-21,24,31H,4,7,10-12,15H2,1-2H3,(H2,27,30)/t20-,21+,24?/m0/s1
InChIKeyOCZQWOJCQPTLDO-LDJQHZOJSA-N
XLogP3.50
TPSA69.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.98
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(5-Chloro-2-fluorobenzoyl)-3-(2-methylbenzyl)piperidin-3-yl]methanol
CID 16188698
[1-(2-Chlorobenzoyl)-3-(2-methylbenzyl)-3-piperidinyl]methanol
CID 16191953
3-(1-(2-Chloro-4-fluorobenzyl)-3-((dimethylamino)methyl)-4-hydroxypiperidin-4-yl)benzamide
CID 135240436
3-[(3S,4R)-1-[(2-chloro-4-fluorophenyl)methyl]-3-[(dimethylamino)methyl]-4-hydroxypiperidin-4-yl]benzamide
CID 147153890
3-[(3R,4S)-1-[(2-chloro-4-fluorophenyl)methyl]-3-[(dimethylamino)methyl]-4-hydroxypiperidin-4-yl]benzamide
CID 153277602
US20250090540, Example I-821
CID 176510364
[1-(3-Chloro-2-fluorobenzoyl)-3-(4-fluorobenzyl)-3-piperidinyl]methanol
CID 45176110
[1-[2-Chloro-5-(trifluoromethyl)benzoyl]-3-(2-fluorobenzyl)-3-piperidinyl]methanol
CID 45186403
[1-(4-Chlorobenzoyl)-3-(4-fluorobenzyl)-3-piperidinyl]methanol
CID 45240656
3-[(3R*,4S*)-1-(3-chloro-4-fluorobenzoyl)-4-(dimethylamino)piperidin-3-yl]propan-1-ol
CID 72844360
{(3S*,5R*)-1-(4-chloro-2-fluorobenzoyl)-5-[(dimethylamino)methyl]piperidin-3-yl}methanol
CID 72939638
(4-chloro-3-methylphenyl)-[(5R)-5-(hydroxymethyl)-9-propyl-3,9-diazaspiro[5.5]undecan-3-yl]methanone
CID 97902821

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,4R)-1-[3-(2-chloro-4-fluorophenyl)propyl]-3-[(dimethylamino)methyl]-2-hydroxypiperidin-4-yl]benzamide?
The IUPAC name of 3-[(3S,4R)-1-[3-(2-chloro-4-fluorophenyl)propyl]-3-[(dimethylamino)methyl]-2-hydroxypiperidin-4-yl]benzamide (CID 151303971) is 3-[(3S,4R)-1-[3-(2-chloro-4-fluorophenyl)propyl]-3-[(dimethylamino)methyl]-2-hydroxypiperidin-4-yl]benzamide.
What is the SMILES notation for 3-[(3S,4R)-1-[3-(2-chloro-4-fluorophenyl)propyl]-3-[(dimethylamino)methyl]-2-hydroxypiperidin-4-yl]benzamide?
The canonical SMILES for 3-[(3S,4R)-1-[3-(2-chloro-4-fluorophenyl)propyl]-3-[(dimethylamino)methyl]-2-hydroxypiperidin-4-yl]benzamide is CN(C)C[C@H]1C(O)N(CCCc2ccc(F)cc2Cl)CC[C@H]1c1cccc(C(N)=O)c1.
What is the InChIKey of 3-[(3S,4R)-1-[3-(2-chloro-4-fluorophenyl)propyl]-3-[(dimethylamino)methyl]-2-hydroxypiperidin-4-yl]benzamide?
The InChIKey is OCZQWOJCQPTLDO-LDJQHZOJSA-N. The full InChI is InChI=1S/C24H31ClFN3O2/c1-28(2)15-21-20(17-5-3-6-18(13-17)23(27)30)10-12-29(24(21)31)11-4-7-16-8-9-19(26)14-22(16)25/h3,5-6,8-9,13-14,20-21,24,31H,4,7,10-12,15H2,1-2H3,(H2,27,30)/t20-,21+,24?/m0/s1.
What are the key properties of 3-[(3S,4R)-1-[3-(2-chloro-4-fluorophenyl)propyl]-3-[(dimethylamino)methyl]-2-hydroxypiperidin-4-yl]benzamide?
3-[(3S,4R)-1-[3-(2-chloro-4-fluorophenyl)propyl]-3-[(dimethylamino)methyl]-2-hydroxypiperidin-4-yl]benzamide has a molecular weight of 447.98 g/mol, XLogP of 3.50, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S,4R)-1-[3-(2-chloro-4-fluorophenyl)propyl]-3-[(dimethylamino)methyl]-2-hydroxypiperidin-4-yl]benzamide is sourced from PubChem (CID 151303971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).