6-[5-[(1S)-1-[[3-methylsulfonyl-5-(trifluoromethyl)benzoyl]amino]ethyl]-1,2,4-triazol-1-yl]pyrimidine-4-carboxamide

C18H16F3N7O4S — CID 169318275

IUPAC6-[5-[(1S)-1-[[3-methylsulfonyl-5-(trifluoromethyl)benzoyl]amino]ethyl]-1,2,4-triazol-1-yl]pyrimidine-4-carboxamide
SMILESC[C@H](NC(=O)c1cc(C(F)(F)F)cc(S(C)(=O)=O)c1)c1ncnn1-c1cc(C(N)=O)ncn1
InChIInChI=1S/C18H16F3N7O4S/c1-9(16-25-8-26-28(16)14-6-13(15(22)29)23-7-24-14)27-17(30)10-3-11(18(19,20)21)5-12(4-10)33(2,31)32/h3-9H,1-2H3,(H2,22,29)(H,27,30)/t9-/m0/s1
InChIKeyMRSARRKDZXWONB-VIFPVBQESA-N
MW483.43 g/mol
LogP1.07
Rot. Bonds6

About 6-[5-[(1S)-1-[[3-methylsulfonyl-5-(trifluoromethyl)benzoyl]amino]ethyl]-1,2,4-triazol-1-yl]pyrimidine-4-carboxamide

6-[5-[(1S)-1-[[3-methylsulfonyl-5-(trifluoromethyl)benzoyl]amino]ethyl]-1,2,4-triazol-1-yl]pyrimidine-4-carboxamide (PubChem CID 169318275) has the molecular formula C18H16F3N7O4S and a molecular weight of 483.43 g/mol. Its IUPAC name is 6-[5-[(1S)-1-[[3-methylsulfonyl-5-(trifluoromethyl)benzoyl]amino]ethyl]-1,2,4-triazol-1-yl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-[5-[(1S)-1-[[3-methylsulfonyl-5-(trifluoromethyl)benzoyl]amino]ethyl]-1,2,4-triazol-1-yl]pyrimidine-4-carboxamide
PubChem CID169318275
Molecular FormulaC18H16F3N7O4S
Molecular Weight483.43 g/mol
Exact Mass483.09
IUPAC Name6-[5-[(1S)-1-[[3-methylsulfonyl-5-(trifluoromethyl)benzoyl]amino]ethyl]-1,2,4-triazol-1-yl]pyrimidine-4-carboxamide
SMILESC[C@H](NC(=O)c1cc(C(F)(F)F)cc(S(C)(=O)=O)c1)c1ncnn1-c1cc(C(N)=O)ncn1
InChIInChI=1S/C18H16F3N7O4S/c1-9(16-25-8-26-28(16)14-6-13(15(22)29)23-7-24-14)27-17(30)10-3-11(18(19,20)21)5-12(4-10)33(2,31)32/h3-9H,1-2H3,(H2,22,29)(H,27,30)/t9-/m0/s1
InChIKeyMRSARRKDZXWONB-VIFPVBQESA-N
XLogP1.07
TPSA162.82 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.43
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 6-[5-[(1S)-1-[[3-methylsulfonyl-5-(trifluoromethyl)benzoyl]amino]ethyl]-1,2,4-triazol-1-yl]pyrimidine-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[1-[2-(6-pyridin-2-ylpyrimidin-4-yl)-1,2,4-triazol-3-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide
CID 172562978
3-chloro-5-methylsulfonyl-N-[(1R)-1-[2-[5-(trifluoromethyl)pyrimidin-2-yl]-1,2,4-triazol-3-yl]ethyl]benzamide;sulfane
CID 157446243
6-[5-[(1S)-1-[[2-(trifluoromethoxy)pyridine-4-carbonyl]amino]ethyl]-1,2,4-triazol-1-yl]pyrimidine-4-carboxamide
CID 166838862
6-[5-[(1S)-1-[(3-iodobenzoyl)amino]ethyl]-1,2,4-triazol-1-yl]pyrimidine-4-carboxamide
CID 166838824
N-[(1S)-1-[2-[5-[(ethyl-methyl-oxo-λ6-sulfanylidene)amino]-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide
CID 167507575
N-[1-[2-(3,5-difluoro-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3-methoxy-5-(trifluoromethyl)benzamide
CID 166878645
3-chloro-N-[1-(2-pyridin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)benzamide
CID 155434448
N-[(1S)-1-[2-(3,5-difluoro-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3-methoxy-5-(trifluoromethyl)benzamide;sulfane
CID 163648730
N-[(1S)-1-[2-(6-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3-[(methyl-oxo-propan-2-yl-λ6-sulfanylidene)amino]-5-(trifluoromethyl)benzamide
CID 167507622
N-[(1S)-1-[2-(5-amino-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)pyridine-3-carboxamide
CID 162496216
N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3-fluoro-5-(trifluoromethyl)benzamide;sulfane
CID 163604754
3-methyl-N-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)benzamide
CID 135195146

Frequently Asked Questions

What is the IUPAC name of 6-[5-[(1S)-1-[[3-methylsulfonyl-5-(trifluoromethyl)benzoyl]amino]ethyl]-1,2,4-triazol-1-yl]pyrimidine-4-carboxamide?
The IUPAC name of 6-[5-[(1S)-1-[[3-methylsulfonyl-5-(trifluoromethyl)benzoyl]amino]ethyl]-1,2,4-triazol-1-yl]pyrimidine-4-carboxamide (CID 169318275) is 6-[5-[(1S)-1-[[3-methylsulfonyl-5-(trifluoromethyl)benzoyl]amino]ethyl]-1,2,4-triazol-1-yl]pyrimidine-4-carboxamide.
What is the SMILES notation for 6-[5-[(1S)-1-[[3-methylsulfonyl-5-(trifluoromethyl)benzoyl]amino]ethyl]-1,2,4-triazol-1-yl]pyrimidine-4-carboxamide?
The canonical SMILES for 6-[5-[(1S)-1-[[3-methylsulfonyl-5-(trifluoromethyl)benzoyl]amino]ethyl]-1,2,4-triazol-1-yl]pyrimidine-4-carboxamide is C[C@H](NC(=O)c1cc(C(F)(F)F)cc(S(C)(=O)=O)c1)c1ncnn1-c1cc(C(N)=O)ncn1.
What is the InChIKey of 6-[5-[(1S)-1-[[3-methylsulfonyl-5-(trifluoromethyl)benzoyl]amino]ethyl]-1,2,4-triazol-1-yl]pyrimidine-4-carboxamide?
The InChIKey is MRSARRKDZXWONB-VIFPVBQESA-N. The full InChI is InChI=1S/C18H16F3N7O4S/c1-9(16-25-8-26-28(16)14-6-13(15(22)29)23-7-24-14)27-17(30)10-3-11(18(19,20)21)5-12(4-10)33(2,31)32/h3-9H,1-2H3,(H2,22,29)(H,27,30)/t9-/m0/s1.
What are the key properties of 6-[5-[(1S)-1-[[3-methylsulfonyl-5-(trifluoromethyl)benzoyl]amino]ethyl]-1,2,4-triazol-1-yl]pyrimidine-4-carboxamide?
6-[5-[(1S)-1-[[3-methylsulfonyl-5-(trifluoromethyl)benzoyl]amino]ethyl]-1,2,4-triazol-1-yl]pyrimidine-4-carboxamide has a molecular weight of 483.43 g/mol, XLogP of 1.07, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[(1S)-1-[[3-methylsulfonyl-5-(trifluoromethyl)benzoyl]amino]ethyl]-1,2,4-triazol-1-yl]pyrimidine-4-carboxamide is sourced from PubChem (CID 169318275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).