N-[(2S)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-2-(oxetan-3-yl)triazole-4-carboxamide

C20H18ClF3N6O4 — CID 129164678

IUPACN-[(2S)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-2-(oxetan-3-yl)triazole-4-carboxamide
SMILESN#CC1(NC(=O)[C@H](Cc2ccc(OC(F)(F)F)c(Cl)c2)NC(=O)c2cnn(C3COC3)n2)CC1
InChIInChI=1S/C20H18ClF3N6O4/c21-13-5-11(1-2-16(13)34-20(22,23)24)6-14(18(32)28-19(10-25)3-4-19)27-17(31)15-7-26-30(29-15)12-8-33-9-12/h1-2,5,7,12,14H,3-4,6,8-9H2,(H,27,31)(H,28,32)/t14-/m0/s1
InChIKeyFIQJYMBPLSMXKZ-AWEZNQCLSA-N
MW498.85 g/mol
LogP1.91
Rot. Bonds8

About N-[(2S)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-2-(oxetan-3-yl)triazole-4-carboxamide

N-[(2S)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-2-(oxetan-3-yl)triazole-4-carboxamide (PubChem CID 129164678) has the molecular formula C20H18ClF3N6O4 and a molecular weight of 498.85 g/mol. Its IUPAC name is N-[(2S)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-2-(oxetan-3-yl)triazole-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-2-(oxetan-3-yl)triazole-4-carboxamide
PubChem CID129164678
Molecular FormulaC20H18ClF3N6O4
Molecular Weight498.85 g/mol
Exact Mass498.10
IUPAC NameN-[(2S)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-2-(oxetan-3-yl)triazole-4-carboxamide
SMILESN#CC1(NC(=O)[C@H](Cc2ccc(OC(F)(F)F)c(Cl)c2)NC(=O)c2cnn(C3COC3)n2)CC1
InChIInChI=1S/C20H18ClF3N6O4/c21-13-5-11(1-2-16(13)34-20(22,23)24)6-14(18(32)28-19(10-25)3-4-19)27-17(31)15-7-26-30(29-15)12-8-33-9-12/h1-2,5,7,12,14H,3-4,6,8-9H2,(H,27,31)(H,28,32)/t14-/m0/s1
InChIKeyFIQJYMBPLSMXKZ-AWEZNQCLSA-N
XLogP1.91
TPSA131.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.85
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[(2S)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-2-(oxetan-3-yl)triazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-2-(oxetan-3-yl)triazole-4-carboxamide?
The IUPAC name of N-[(2S)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-2-(oxetan-3-yl)triazole-4-carboxamide (CID 129164678) is N-[(2S)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-2-(oxetan-3-yl)triazole-4-carboxamide.
What is the SMILES notation for N-[(2S)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-2-(oxetan-3-yl)triazole-4-carboxamide?
The canonical SMILES for N-[(2S)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-2-(oxetan-3-yl)triazole-4-carboxamide is N#CC1(NC(=O)[C@H](Cc2ccc(OC(F)(F)F)c(Cl)c2)NC(=O)c2cnn(C3COC3)n2)CC1.
What is the InChIKey of N-[(2S)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-2-(oxetan-3-yl)triazole-4-carboxamide?
The InChIKey is FIQJYMBPLSMXKZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H18ClF3N6O4/c21-13-5-11(1-2-16(13)34-20(22,23)24)6-14(18(32)28-19(10-25)3-4-19)27-17(31)15-7-26-30(29-15)12-8-33-9-12/h1-2,5,7,12,14H,3-4,6,8-9H2,(H,27,31)(H,28,32)/t14-/m0/s1.
What are the key properties of N-[(2S)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-2-(oxetan-3-yl)triazole-4-carboxamide?
N-[(2S)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-2-(oxetan-3-yl)triazole-4-carboxamide has a molecular weight of 498.85 g/mol, XLogP of 1.91, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-2-(oxetan-3-yl)triazole-4-carboxamide is sourced from PubChem (CID 129164678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).