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

C21H20ClF3N6O3 — CID 129164672

IUPACN-[(2S)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-2-cyclobutyltriazole-4-carboxamide
SMILESN#CC1(NC(=O)[C@H](Cc2ccc(OC(F)(F)F)c(Cl)c2)NC(=O)c2cnn(C3CCC3)n2)CC1
InChIInChI=1S/C21H20ClF3N6O3/c22-14-8-12(4-5-17(14)34-21(23,24)25)9-15(19(33)29-20(11-26)6-7-20)28-18(32)16-10-27-31(30-16)13-2-1-3-13/h4-5,8,10,13,15H,1-3,6-7,9H2,(H,28,32)(H,29,33)/t15-/m0/s1
InChIKeyBAVCUZSMKHMMBE-HNNXBMFYSA-N
MW496.88 g/mol
LogP3.07
Rot. Bonds8

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

N-[(2S)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-2-cyclobutyltriazole-4-carboxamide (PubChem CID 129164672) has the molecular formula C21H20ClF3N6O3 and a molecular weight of 496.88 g/mol. Its IUPAC name is N-[(2S)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-2-cyclobutyltriazole-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-2-cyclobutyltriazole-4-carboxamide
PubChem CID129164672
Molecular FormulaC21H20ClF3N6O3
Molecular Weight496.88 g/mol
Exact Mass496.12
IUPAC NameN-[(2S)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-2-cyclobutyltriazole-4-carboxamide
SMILESN#CC1(NC(=O)[C@H](Cc2ccc(OC(F)(F)F)c(Cl)c2)NC(=O)c2cnn(C3CCC3)n2)CC1
InChIInChI=1S/C21H20ClF3N6O3/c22-14-8-12(4-5-17(14)34-21(23,24)25)9-15(19(33)29-20(11-26)6-7-20)28-18(32)16-10-27-31(30-16)13-2-1-3-13/h4-5,8,10,13,15H,1-3,6-7,9H2,(H,28,32)(H,29,33)/t15-/m0/s1
InChIKeyBAVCUZSMKHMMBE-HNNXBMFYSA-N
XLogP3.07
TPSA121.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.88
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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-cyclobutyltriazole-4-carboxamide?
The IUPAC name of N-[(2S)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-2-cyclobutyltriazole-4-carboxamide (CID 129164672) is N-[(2S)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-2-cyclobutyltriazole-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-cyclobutyltriazole-4-carboxamide?
The canonical SMILES for N-[(2S)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-2-cyclobutyltriazole-4-carboxamide is N#CC1(NC(=O)[C@H](Cc2ccc(OC(F)(F)F)c(Cl)c2)NC(=O)c2cnn(C3CCC3)n2)CC1.
What is the InChIKey of N-[(2S)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-2-cyclobutyltriazole-4-carboxamide?
The InChIKey is BAVCUZSMKHMMBE-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H20ClF3N6O3/c22-14-8-12(4-5-17(14)34-21(23,24)25)9-15(19(33)29-20(11-26)6-7-20)28-18(32)16-10-27-31(30-16)13-2-1-3-13/h4-5,8,10,13,15H,1-3,6-7,9H2,(H,28,32)(H,29,33)/t15-/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-cyclobutyltriazole-4-carboxamide?
N-[(2S)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-2-cyclobutyltriazole-4-carboxamide has a molecular weight of 496.88 g/mol, XLogP of 3.07, 8 rotatable bonds, 2 hydrogen bond donors, and 7 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-cyclobutyltriazole-4-carboxamide is sourced from PubChem (CID 129164672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).