3,4-dichloro-N-[(2S)-1-[[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]methylamino]-3-hydroxy-1-oxopropan-2-yl]benzamide

C23H25Cl2F2N3O3 — CID 509007

IUPAC3,4-dichloro-N-[(2S)-1-[[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]methylamino]-3-hydroxy-1-oxopropan-2-yl]benzamide
SMILESO=C(N[C@@H](CO)C(=O)NCC1CCN(Cc2ccc(F)c(F)c2)CC1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H25Cl2F2N3O3/c24-17-3-2-16(10-18(17)25)22(32)29-21(13-31)23(33)28-11-14-5-7-30(8-6-14)12-15-1-4-19(26)20(27)9-15/h1-4,9-10,14,21,31H,5-8,11-13H2,(H,28,33)(H,29,32)/t21-/m0/s1
InChIKeyGAIALOLPKYFCHA-NRFANRHFSA-N
MW500.37 g/mol
LogP3.39
Rot. Bonds8

About 3,4-dichloro-N-[(2S)-1-[[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]methylamino]-3-hydroxy-1-oxopropan-2-yl]benzamide

3,4-dichloro-N-[(2S)-1-[[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]methylamino]-3-hydroxy-1-oxopropan-2-yl]benzamide (PubChem CID 509007) has the molecular formula C23H25Cl2F2N3O3 and a molecular weight of 500.37 g/mol. Its IUPAC name is 3,4-dichloro-N-[(2S)-1-[[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]methylamino]-3-hydroxy-1-oxopropan-2-yl]benzamide.

Molecular Properties

Compound Name3,4-dichloro-N-[(2S)-1-[[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]methylamino]-3-hydroxy-1-oxopropan-2-yl]benzamide
PubChem CID509007
Molecular FormulaC23H25Cl2F2N3O3
Molecular Weight500.37 g/mol
Exact Mass499.12
IUPAC Name3,4-dichloro-N-[(2S)-1-[[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]methylamino]-3-hydroxy-1-oxopropan-2-yl]benzamide
SMILESO=C(N[C@@H](CO)C(=O)NCC1CCN(Cc2ccc(F)c(F)c2)CC1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H25Cl2F2N3O3/c24-17-3-2-16(10-18(17)25)22(32)29-21(13-31)23(33)28-11-14-5-7-30(8-6-14)12-15-1-4-19(26)20(27)9-15/h1-4,9-10,14,21,31H,5-8,11-13H2,(H,28,33)(H,29,32)/t21-/m0/s1
InChIKeyGAIALOLPKYFCHA-NRFANRHFSA-N
XLogP3.39
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.37
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-N-[1-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methylamino]-3-hydroxy-1-oxopropan-2-yl]benzamide
CID 508791
N-[1-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methylamino]-1-oxopropan-2-yl]-4-fluoro-3-(trifluoromethyl)benzamide
CID 508771
(2S)-2-amino-N-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methyl]-3-hydroxypropanamide
CID 69214587
(2S)-2-[(4-chlorophenyl)carbamothioylamino]-N-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]methyl]propanamide
CID 3006343
N-[1-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methylamino]-1-oxopropan-2-yl]benzamide
CID 508768
N-[1-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methylamino]-1-oxopropan-2-yl]-3-(dimethylamino)benzamide
CID 508774
N-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methyl]-4-hydroxybenzamide
CID 58933474
3,4-dichloro-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]benzamide
CID 16896234
N-[[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]methyl]cyclopropanamine
CID 82919208
2-amino-N-[2-[[1-[(3-amino-4-chlorophenyl)methyl]piperidin-4-yl]methylamino]-2-oxoethyl]-4,5-difluorobenzamide
CID 18426149
N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-4-fluorobenzamide
CID 10134420
N-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-4-propan-2-ylbenzamide
CID 55835804

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[(2S)-1-[[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]methylamino]-3-hydroxy-1-oxopropan-2-yl]benzamide?
The IUPAC name of 3,4-dichloro-N-[(2S)-1-[[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]methylamino]-3-hydroxy-1-oxopropan-2-yl]benzamide (CID 509007) is 3,4-dichloro-N-[(2S)-1-[[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]methylamino]-3-hydroxy-1-oxopropan-2-yl]benzamide.
What is the SMILES notation for 3,4-dichloro-N-[(2S)-1-[[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]methylamino]-3-hydroxy-1-oxopropan-2-yl]benzamide?
The canonical SMILES for 3,4-dichloro-N-[(2S)-1-[[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]methylamino]-3-hydroxy-1-oxopropan-2-yl]benzamide is O=C(N[C@@H](CO)C(=O)NCC1CCN(Cc2ccc(F)c(F)c2)CC1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3,4-dichloro-N-[(2S)-1-[[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]methylamino]-3-hydroxy-1-oxopropan-2-yl]benzamide?
The InChIKey is GAIALOLPKYFCHA-NRFANRHFSA-N. The full InChI is InChI=1S/C23H25Cl2F2N3O3/c24-17-3-2-16(10-18(17)25)22(32)29-21(13-31)23(33)28-11-14-5-7-30(8-6-14)12-15-1-4-19(26)20(27)9-15/h1-4,9-10,14,21,31H,5-8,11-13H2,(H,28,33)(H,29,32)/t21-/m0/s1.
What are the key properties of 3,4-dichloro-N-[(2S)-1-[[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]methylamino]-3-hydroxy-1-oxopropan-2-yl]benzamide?
3,4-dichloro-N-[(2S)-1-[[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]methylamino]-3-hydroxy-1-oxopropan-2-yl]benzamide has a molecular weight of 500.37 g/mol, XLogP of 3.39, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[(2S)-1-[[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]methylamino]-3-hydroxy-1-oxopropan-2-yl]benzamide is sourced from PubChem (CID 509007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).