3-chloro-N-[(2S)-1-[(1-cyanocyclopropyl)amino]-1-oxo-3-[7-(trifluoromethyl)-1,3-benzoxazol-2-yl]propan-2-yl]benzamide

C22H16ClF3N4O3 — CID 170651454

IUPAC3-chloro-N-[(2S)-1-[(1-cyanocyclopropyl)amino]-1-oxo-3-[7-(trifluoromethyl)-1,3-benzoxazol-2-yl]propan-2-yl]benzamide
SMILESN#CC1(NC(=O)[C@H](Cc2nc3cccc(C(F)(F)F)c3o2)NC(=O)c2cccc(Cl)c2)CC1
InChIInChI=1S/C22H16ClF3N4O3/c23-13-4-1-3-12(9-13)19(31)29-16(20(32)30-21(11-27)7-8-21)10-17-28-15-6-2-5-14(18(15)33-17)22(24,25)26/h1-6,9,16H,7-8,10H2,(H,29,31)(H,30,32)/t16-/m0/s1
InChIKeyPTYRBOMDOBQHNL-INIZCTEOSA-N
MW476.84 g/mol
LogP4.01
Rot. Bonds6

About 3-chloro-N-[(2S)-1-[(1-cyanocyclopropyl)amino]-1-oxo-3-[7-(trifluoromethyl)-1,3-benzoxazol-2-yl]propan-2-yl]benzamide

3-chloro-N-[(2S)-1-[(1-cyanocyclopropyl)amino]-1-oxo-3-[7-(trifluoromethyl)-1,3-benzoxazol-2-yl]propan-2-yl]benzamide (PubChem CID 170651454) has the molecular formula C22H16ClF3N4O3 and a molecular weight of 476.84 g/mol. Its IUPAC name is 3-chloro-N-[(2S)-1-[(1-cyanocyclopropyl)amino]-1-oxo-3-[7-(trifluoromethyl)-1,3-benzoxazol-2-yl]propan-2-yl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[(2S)-1-[(1-cyanocyclopropyl)amino]-1-oxo-3-[7-(trifluoromethyl)-1,3-benzoxazol-2-yl]propan-2-yl]benzamide
PubChem CID170651454
Molecular FormulaC22H16ClF3N4O3
Molecular Weight476.84 g/mol
Exact Mass476.09
IUPAC Name3-chloro-N-[(2S)-1-[(1-cyanocyclopropyl)amino]-1-oxo-3-[7-(trifluoromethyl)-1,3-benzoxazol-2-yl]propan-2-yl]benzamide
SMILESN#CC1(NC(=O)[C@H](Cc2nc3cccc(C(F)(F)F)c3o2)NC(=O)c2cccc(Cl)c2)CC1
InChIInChI=1S/C22H16ClF3N4O3/c23-13-4-1-3-12(9-13)19(31)29-16(20(32)30-21(11-27)7-8-21)10-17-28-15-6-2-5-14(18(15)33-17)22(24,25)26/h1-6,9,16H,7-8,10H2,(H,29,31)(H,30,32)/t16-/m0/s1
InChIKeyPTYRBOMDOBQHNL-INIZCTEOSA-N
XLogP4.01
TPSA108.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.84
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

US20230312528, Example 88
CID 162520834
3-chloro-N-[(2S)-1-[(1-cyanocyclopropyl)amino]-3-(6-fluoro-1,3-benzoxazol-2-yl)-1-oxopropan-2-yl]benzamide
CID 170452464
3-chloro-N-[(2S)-1-[(1-cyanocyclopropyl)amino]-3-[6-[1-(2,2-difluoroethyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzoxazol-2-yl]-1-oxopropan-2-yl]benzamide
CID 170452491
3-chloro-N-[(2S)-1-[(1-cyanocyclopropyl)amino]-1-oxo-3-[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]propan-2-yl]benzamide
CID 170651437
3-chloro-N-[(2S)-1-[(1-cyanocyclopropyl)amino]-1-oxo-3-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]propan-2-yl]benzamide
CID 170651457
4-{[2-(3-Chlorobenzyl)-1,3-benzoxazol-6-yl]carbonyl}-3-ethyl-2-piperazinone
CID 24819600
(2S)-1-[2-[(3-chlorophenyl)methyl]-1,3-benzoxazole-6-carbonyl]pyrrolidine-2-carboxamide
CID 24792991
4-[2-[(3-Chlorophenyl)methyl]-1,3-benzoxazole-6-carbonyl]piperazin-2-one
CID 24817151
3-[4-[2-[(3-Chlorophenyl)methyl]-1,3-benzoxazole-6-carbonyl]piperazin-1-yl]propanamide
CID 24819236
2-(3,5-dichlorophenyl)-N-piperidin-4-yl-1,3-benzoxazole-6-carboxamide
CID 162653612
2-(3-chlorophenyl)-N-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]acetamide
CID 153526171
N-[(2S)-3-(1,3-benzoxazol-2-yl)-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-3-chlorobenzamide
CID 170452461

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(2S)-1-[(1-cyanocyclopropyl)amino]-1-oxo-3-[7-(trifluoromethyl)-1,3-benzoxazol-2-yl]propan-2-yl]benzamide?
The IUPAC name of 3-chloro-N-[(2S)-1-[(1-cyanocyclopropyl)amino]-1-oxo-3-[7-(trifluoromethyl)-1,3-benzoxazol-2-yl]propan-2-yl]benzamide (CID 170651454) is 3-chloro-N-[(2S)-1-[(1-cyanocyclopropyl)amino]-1-oxo-3-[7-(trifluoromethyl)-1,3-benzoxazol-2-yl]propan-2-yl]benzamide.
What is the SMILES notation for 3-chloro-N-[(2S)-1-[(1-cyanocyclopropyl)amino]-1-oxo-3-[7-(trifluoromethyl)-1,3-benzoxazol-2-yl]propan-2-yl]benzamide?
The canonical SMILES for 3-chloro-N-[(2S)-1-[(1-cyanocyclopropyl)amino]-1-oxo-3-[7-(trifluoromethyl)-1,3-benzoxazol-2-yl]propan-2-yl]benzamide is N#CC1(NC(=O)[C@H](Cc2nc3cccc(C(F)(F)F)c3o2)NC(=O)c2cccc(Cl)c2)CC1.
What is the InChIKey of 3-chloro-N-[(2S)-1-[(1-cyanocyclopropyl)amino]-1-oxo-3-[7-(trifluoromethyl)-1,3-benzoxazol-2-yl]propan-2-yl]benzamide?
The InChIKey is PTYRBOMDOBQHNL-INIZCTEOSA-N. The full InChI is InChI=1S/C22H16ClF3N4O3/c23-13-4-1-3-12(9-13)19(31)29-16(20(32)30-21(11-27)7-8-21)10-17-28-15-6-2-5-14(18(15)33-17)22(24,25)26/h1-6,9,16H,7-8,10H2,(H,29,31)(H,30,32)/t16-/m0/s1.
What are the key properties of 3-chloro-N-[(2S)-1-[(1-cyanocyclopropyl)amino]-1-oxo-3-[7-(trifluoromethyl)-1,3-benzoxazol-2-yl]propan-2-yl]benzamide?
3-chloro-N-[(2S)-1-[(1-cyanocyclopropyl)amino]-1-oxo-3-[7-(trifluoromethyl)-1,3-benzoxazol-2-yl]propan-2-yl]benzamide has a molecular weight of 476.84 g/mol, XLogP of 4.01, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(2S)-1-[(1-cyanocyclopropyl)amino]-1-oxo-3-[7-(trifluoromethyl)-1,3-benzoxazol-2-yl]propan-2-yl]benzamide is sourced from PubChem (CID 170651454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).