3-chloro-N-[(2S)-1-[(1-cyanocyclopropyl)amino]-1-oxo-3-[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]propan-2-yl]benzamide

C22H16ClF3N4O3 — CID 170651437

IUPAC3-chloro-N-[(2S)-1-[(1-cyanocyclopropyl)amino]-1-oxo-3-[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]propan-2-yl]benzamide
SMILESN#CC1(NC(=O)[C@H](Cc2nc3ccc(C(F)(F)F)cc3o2)NC(=O)c2cccc(Cl)c2)CC1
InChIInChI=1S/C22H16ClF3N4O3/c23-14-3-1-2-12(8-14)19(31)29-16(20(32)30-21(11-27)6-7-21)10-18-28-15-5-4-13(22(24,25)26)9-17(15)33-18/h1-5,8-9,16H,6-7,10H2,(H,29,31)(H,30,32)/t16-/m0/s1
InChIKeyGWZRAPYSUAFSTD-INIZCTEOSA-N
MW476.84 g/mol
LogP4.01
Rot. Bonds6

About 3-chloro-N-[(2S)-1-[(1-cyanocyclopropyl)amino]-1-oxo-3-[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]propan-2-yl]benzamide

3-chloro-N-[(2S)-1-[(1-cyanocyclopropyl)amino]-1-oxo-3-[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]propan-2-yl]benzamide (PubChem CID 170651437) 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-[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]propan-2-yl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[(2S)-1-[(1-cyanocyclopropyl)amino]-1-oxo-3-[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]propan-2-yl]benzamide
PubChem CID170651437
Molecular FormulaC22H16ClF3N4O3
Molecular Weight476.84 g/mol
Exact Mass476.09
IUPAC Name3-chloro-N-[(2S)-1-[(1-cyanocyclopropyl)amino]-1-oxo-3-[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]propan-2-yl]benzamide
SMILESN#CC1(NC(=O)[C@H](Cc2nc3ccc(C(F)(F)F)cc3o2)NC(=O)c2cccc(Cl)c2)CC1
InChIInChI=1S/C22H16ClF3N4O3/c23-14-3-1-2-12(8-14)19(31)29-16(20(32)30-21(11-27)6-7-21)10-18-28-15-5-4-13(22(24,25)26)9-17(15)33-18/h1-5,8-9,16H,6-7,10H2,(H,29,31)(H,30,32)/t16-/m0/s1
InChIKeyGWZRAPYSUAFSTD-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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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(2S)-1-[(1-cyanocyclopropyl)amino]-1-oxo-3-[6-(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-[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]propan-2-yl]benzamide (CID 170651437) is 3-chloro-N-[(2S)-1-[(1-cyanocyclopropyl)amino]-1-oxo-3-[6-(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-[6-(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-[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]propan-2-yl]benzamide is N#CC1(NC(=O)[C@H](Cc2nc3ccc(C(F)(F)F)cc3o2)NC(=O)c2cccc(Cl)c2)CC1.
What is the InChIKey of 3-chloro-N-[(2S)-1-[(1-cyanocyclopropyl)amino]-1-oxo-3-[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]propan-2-yl]benzamide?
The InChIKey is GWZRAPYSUAFSTD-INIZCTEOSA-N. The full InChI is InChI=1S/C22H16ClF3N4O3/c23-14-3-1-2-12(8-14)19(31)29-16(20(32)30-21(11-27)6-7-21)10-18-28-15-5-4-13(22(24,25)26)9-17(15)33-18/h1-5,8-9,16H,6-7,10H2,(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-[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]propan-2-yl]benzamide?
3-chloro-N-[(2S)-1-[(1-cyanocyclopropyl)amino]-1-oxo-3-[6-(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-[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]propan-2-yl]benzamide is sourced from PubChem (CID 170651437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).