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

C20H20ClF3N6O3 — CID 129164699

IUPACN-[(2S)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-2-propan-2-yltriazole-4-carboxamide
SMILESCC(C)n1ncc(C(=O)N[C@@H](Cc2ccc(OC(F)(F)F)c(Cl)c2)C(=O)NC2(C#N)CC2)n1
InChIInChI=1S/C20H20ClF3N6O3/c1-11(2)30-26-9-15(29-30)17(31)27-14(18(32)28-19(10-25)5-6-19)8-12-3-4-16(13(21)7-12)33-20(22,23)24/h3-4,7,9,11,14H,5-6,8H2,1-2H3,(H,27,31)(H,28,32)/t14-/m0/s1
InChIKeyNFWSPCREWNOVLH-AWEZNQCLSA-N
MW484.87 g/mol
LogP2.92
Rot. Bonds8

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

N-[(2S)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-2-propan-2-yltriazole-4-carboxamide (PubChem CID 129164699) has the molecular formula C20H20ClF3N6O3 and a molecular weight of 484.87 g/mol. Its IUPAC name is N-[(2S)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-2-propan-2-yltriazole-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-2-propan-2-yltriazole-4-carboxamide
PubChem CID129164699
Molecular FormulaC20H20ClF3N6O3
Molecular Weight484.87 g/mol
Exact Mass484.12
IUPAC NameN-[(2S)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-2-propan-2-yltriazole-4-carboxamide
SMILESCC(C)n1ncc(C(=O)N[C@@H](Cc2ccc(OC(F)(F)F)c(Cl)c2)C(=O)NC2(C#N)CC2)n1
InChIInChI=1S/C20H20ClF3N6O3/c1-11(2)30-26-9-15(29-30)17(31)27-14(18(32)28-19(10-25)5-6-19)8-12-3-4-16(13(21)7-12)33-20(22,23)24/h3-4,7,9,11,14H,5-6,8H2,1-2H3,(H,27,31)(H,28,32)/t14-/m0/s1
InChIKeyNFWSPCREWNOVLH-AWEZNQCLSA-N
XLogP2.92
TPSA121.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.87
LogP ≤ 52.92
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-propan-2-yltriazole-4-carboxamide?
The IUPAC name of N-[(2S)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-2-propan-2-yltriazole-4-carboxamide (CID 129164699) is N-[(2S)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-2-propan-2-yltriazole-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-propan-2-yltriazole-4-carboxamide?
The canonical SMILES for N-[(2S)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-2-propan-2-yltriazole-4-carboxamide is CC(C)n1ncc(C(=O)N[C@@H](Cc2ccc(OC(F)(F)F)c(Cl)c2)C(=O)NC2(C#N)CC2)n1.
What is the InChIKey of N-[(2S)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-2-propan-2-yltriazole-4-carboxamide?
The InChIKey is NFWSPCREWNOVLH-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H20ClF3N6O3/c1-11(2)30-26-9-15(29-30)17(31)27-14(18(32)28-19(10-25)5-6-19)8-12-3-4-16(13(21)7-12)33-20(22,23)24/h3-4,7,9,11,14H,5-6,8H2,1-2H3,(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-propan-2-yltriazole-4-carboxamide?
N-[(2S)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-2-propan-2-yltriazole-4-carboxamide has a molecular weight of 484.87 g/mol, XLogP of 2.92, 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-propan-2-yltriazole-4-carboxamide is sourced from PubChem (CID 129164699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).