3-chloro-4-[(1S)-1-[(3-fluorobenzoyl)-(pyridin-3-ylmethyl)amino]ethyl]benzamide

C22H19ClFN3O2 — CID 166870479

IUPAC3-chloro-4-[(1S)-1-[(3-fluorobenzoyl)-(pyridin-3-ylmethyl)amino]ethyl]benzamide
SMILESC[C@@H](c1ccc(C(N)=O)cc1Cl)N(Cc1cccnc1)C(=O)c1cccc(F)c1
InChIInChI=1S/C22H19ClFN3O2/c1-14(19-8-7-16(21(25)28)11-20(19)23)27(13-15-4-3-9-26-12-15)22(29)17-5-2-6-18(24)10-17/h2-12,14H,13H2,1H3,(H2,25,28)/t14-/m0/s1
InChIKeyWKVURCBPNWUJBX-AWEZNQCLSA-N
MW411.86 g/mol
LogP4.38
Rot. Bonds6

About 3-chloro-4-[(1S)-1-[(3-fluorobenzoyl)-(pyridin-3-ylmethyl)amino]ethyl]benzamide

3-chloro-4-[(1S)-1-[(3-fluorobenzoyl)-(pyridin-3-ylmethyl)amino]ethyl]benzamide (PubChem CID 166870479) has the molecular formula C22H19ClFN3O2 and a molecular weight of 411.86 g/mol. Its IUPAC name is 3-chloro-4-[(1S)-1-[(3-fluorobenzoyl)-(pyridin-3-ylmethyl)amino]ethyl]benzamide.

Molecular Properties

Compound Name3-chloro-4-[(1S)-1-[(3-fluorobenzoyl)-(pyridin-3-ylmethyl)amino]ethyl]benzamide
PubChem CID166870479
Molecular FormulaC22H19ClFN3O2
Molecular Weight411.86 g/mol
Exact Mass411.11
IUPAC Name3-chloro-4-[(1S)-1-[(3-fluorobenzoyl)-(pyridin-3-ylmethyl)amino]ethyl]benzamide
SMILESC[C@@H](c1ccc(C(N)=O)cc1Cl)N(Cc1cccnc1)C(=O)c1cccc(F)c1
InChIInChI=1S/C22H19ClFN3O2/c1-14(19-8-7-16(21(25)28)11-20(19)23)27(13-15-4-3-9-26-12-15)22(29)17-5-2-6-18(24)10-17/h2-12,14H,13H2,1H3,(H2,25,28)/t14-/m0/s1
InChIKeyWKVURCBPNWUJBX-AWEZNQCLSA-N
XLogP4.38
TPSA76.29 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.86
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1S)-1-(2,4-dichlorophenyl)-2-methylpropyl]-3-fluoro-N-(pyridin-3-ylmethyl)benzamide
CID 166869321
2-[1-(4-carbamoyl-2-chlorophenyl)ethyl]-3-fluoro-N-(pyridin-3-ylmethyl)benzamide
CID 175848672
3-(chloromethyl)-N-propan-2-yl-N-(pyridin-3-ylmethyl)benzamide
CID 60948704
N-cyclopropyl-3-fluoro-N-(pyridin-3-ylmethyl)benzamide
CID 110753074
3-iodo-N-propan-2-yl-N-(pyridin-3-ylmethyl)benzamide
CID 55820021
N-[(1S)-4-amino-1-(2,3-dichlorophenyl)butyl]-3,5-difluoro-N-(pyridin-3-ylmethyl)benzamide
CID 168853649
N-[(S)-(2,4-dichlorophenyl)-(1H-pyrazol-4-yl)methyl]-3,5-difluoro-N-(pyridin-3-ylmethyl)benzamide
CID 166869367
1-(1-naphthalen-1-ylethyl)-1-(pyridin-3-ylmethyl)urea
CID 123313584
3-phenoxy-N-propan-2-yl-N-(pyridin-3-ylmethyl)benzamide
CID 60557001
methyl 4-[2-[(3-fluorobenzoyl)-(pyridin-3-ylmethyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42677550
N-propan-2-yl-3-(propan-2-ylcarbamoylamino)-N-(pyridin-3-ylmethyl)benzamide
CID 51123762
N-[(3-aminophenyl)methyl]-3-fluoro-N-propan-2-ylbenzamide
CID 43460200

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(1S)-1-[(3-fluorobenzoyl)-(pyridin-3-ylmethyl)amino]ethyl]benzamide?
The IUPAC name of 3-chloro-4-[(1S)-1-[(3-fluorobenzoyl)-(pyridin-3-ylmethyl)amino]ethyl]benzamide (CID 166870479) is 3-chloro-4-[(1S)-1-[(3-fluorobenzoyl)-(pyridin-3-ylmethyl)amino]ethyl]benzamide.
What is the SMILES notation for 3-chloro-4-[(1S)-1-[(3-fluorobenzoyl)-(pyridin-3-ylmethyl)amino]ethyl]benzamide?
The canonical SMILES for 3-chloro-4-[(1S)-1-[(3-fluorobenzoyl)-(pyridin-3-ylmethyl)amino]ethyl]benzamide is C[C@@H](c1ccc(C(N)=O)cc1Cl)N(Cc1cccnc1)C(=O)c1cccc(F)c1.
What is the InChIKey of 3-chloro-4-[(1S)-1-[(3-fluorobenzoyl)-(pyridin-3-ylmethyl)amino]ethyl]benzamide?
The InChIKey is WKVURCBPNWUJBX-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H19ClFN3O2/c1-14(19-8-7-16(21(25)28)11-20(19)23)27(13-15-4-3-9-26-12-15)22(29)17-5-2-6-18(24)10-17/h2-12,14H,13H2,1H3,(H2,25,28)/t14-/m0/s1.
What are the key properties of 3-chloro-4-[(1S)-1-[(3-fluorobenzoyl)-(pyridin-3-ylmethyl)amino]ethyl]benzamide?
3-chloro-4-[(1S)-1-[(3-fluorobenzoyl)-(pyridin-3-ylmethyl)amino]ethyl]benzamide has a molecular weight of 411.86 g/mol, XLogP of 4.38, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(1S)-1-[(3-fluorobenzoyl)-(pyridin-3-ylmethyl)amino]ethyl]benzamide is sourced from PubChem (CID 166870479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).