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

C18H16ClF3N6O3 — CID 129164668

IUPACN-[(2S)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-2-methyltriazole-4-carboxamide
SMILESCn1ncc(C(=O)N[C@@H](Cc2ccc(OC(F)(F)F)c(Cl)c2)C(=O)NC2(C#N)CC2)n1
InChIInChI=1S/C18H16ClF3N6O3/c1-28-24-8-13(27-28)15(29)25-12(16(30)26-17(9-23)4-5-17)7-10-2-3-14(11(19)6-10)31-18(20,21)22/h2-3,6,8,12H,4-5,7H2,1H3,(H,25,29)(H,26,30)/t12-/m0/s1
InChIKeyMRUMLWFTDYVUFL-LBPRGKRZSA-N
MW456.81 g/mol
LogP1.88
Rot. Bonds7

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

N-[(2S)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-2-methyltriazole-4-carboxamide (PubChem CID 129164668) has the molecular formula C18H16ClF3N6O3 and a molecular weight of 456.81 g/mol. Its IUPAC name is N-[(2S)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-2-methyltriazole-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-2-methyltriazole-4-carboxamide
PubChem CID129164668
Molecular FormulaC18H16ClF3N6O3
Molecular Weight456.81 g/mol
Exact Mass456.09
IUPAC NameN-[(2S)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-2-methyltriazole-4-carboxamide
SMILESCn1ncc(C(=O)N[C@@H](Cc2ccc(OC(F)(F)F)c(Cl)c2)C(=O)NC2(C#N)CC2)n1
InChIInChI=1S/C18H16ClF3N6O3/c1-28-24-8-13(27-28)15(29)25-12(16(30)26-17(9-23)4-5-17)7-10-2-3-14(11(19)6-10)31-18(20,21)22/h2-3,6,8,12H,4-5,7H2,1H3,(H,25,29)(H,26,30)/t12-/m0/s1
InChIKeyMRUMLWFTDYVUFL-LBPRGKRZSA-N
XLogP1.88
TPSA121.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.81
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(2S)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 129164758
tert-butyl 3-[4-[[(2S)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]carbamoyl]triazol-2-yl]pyrrolidine-1-carboxylate
CID 129164747
3-(2-chlorophenyl)-N-[3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-1H-pyrazole-5-carboxamide
CID 129164755
N-[(2S)-3-[3-chloro-4-(cyclopropylmethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide
CID 129164681
N-[(2S)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[cyano(cyclopropyl)amino]-1-oxopropan-2-yl]-2-phenyltriazole-4-carboxamide
CID 129164684
N-(1-cyanocyclopropyl)-3-(3,4-dichlorophenyl)-2-formamidopropanamide
CID 119040523
tert-butyl N-[3-(3-chloro-4-hydroxyphenyl)-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]carbamate
CID 123859125
1-but-3-enyl-N-[3-(3-chloro-4-prop-2-enoxyphenyl)-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-4-fluoropyrrolidine-2-carboxamide
CID 123850106
N-[(2S)-1-[3-chloro-4-(2-methoxyethoxy)phenyl]-2-[(1-cyanocyclopropyl)amino]-3-oxopropan-2-yl]-2-(4-fluorophenyl)triazole-4-carboxamide
CID 129164674
(2S)-N-(1-cyanocyclopropyl)-3-phenyl-2-[[(1S)-2,2,2-trifluoro-1-(4-methylphenyl)ethyl]amino]propanamide
CID 162650012
N-[3-(3,4-dichlorophenyl)-1-oxo-1-[[1-oxo-3-phenyl-1-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]propan-2-yl]amino]propan-2-yl]pyrazine-2-carboxamide
CID 137365843
2-chloro-N-(1-cyanocyclopropyl)-5-[1-[1-methyl-3-(1,1,2,2-tetrafluoroethoxy)-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]benzamide
CID 129306014

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-methyltriazole-4-carboxamide?
The IUPAC name of N-[(2S)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-2-methyltriazole-4-carboxamide (CID 129164668) is N-[(2S)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-2-methyltriazole-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-methyltriazole-4-carboxamide?
The canonical SMILES for N-[(2S)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-2-methyltriazole-4-carboxamide is Cn1ncc(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-methyltriazole-4-carboxamide?
The InChIKey is MRUMLWFTDYVUFL-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H16ClF3N6O3/c1-28-24-8-13(27-28)15(29)25-12(16(30)26-17(9-23)4-5-17)7-10-2-3-14(11(19)6-10)31-18(20,21)22/h2-3,6,8,12H,4-5,7H2,1H3,(H,25,29)(H,26,30)/t12-/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-methyltriazole-4-carboxamide?
N-[(2S)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-2-methyltriazole-4-carboxamide has a molecular weight of 456.81 g/mol, XLogP of 1.88, 7 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-methyltriazole-4-carboxamide is sourced from PubChem (CID 129164668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).