4,4,4-trifluoro-N-[(3S,4S)-4-[2-(1H-imidazol-2-yl)imidazol-1-yl]-1,1-dioxothiolan-3-yl]butanamide

C14H16F3N5O3S — CID 155498465

IUPAC4,4,4-trifluoro-N-[(3S,4S)-4-[2-(1H-imidazol-2-yl)imidazol-1-yl]-1,1-dioxothiolan-3-yl]butanamide
SMILESO=C(CCC(F)(F)F)N[C@@H]1CS(=O)(=O)C[C@H]1n1ccnc1-c1ncc[nH]1
InChIInChI=1S/C14H16F3N5O3S/c15-14(16,17)2-1-11(23)21-9-7-26(24,25)8-10(9)22-6-5-20-13(22)12-18-3-4-19-12/h3-6,9-10H,1-2,7-8H2,(H,18,19)(H,21,23)/t9-,10-/m1/s1
InChIKeyAMXPYTDHMAIPFH-NXEZZACHSA-N
MW391.38 g/mol
LogP1.07
Rot. Bonds5

About 4,4,4-trifluoro-N-[(3S,4S)-4-[2-(1H-imidazol-2-yl)imidazol-1-yl]-1,1-dioxothiolan-3-yl]butanamide

4,4,4-trifluoro-N-[(3S,4S)-4-[2-(1H-imidazol-2-yl)imidazol-1-yl]-1,1-dioxothiolan-3-yl]butanamide (PubChem CID 155498465) has the molecular formula C14H16F3N5O3S and a molecular weight of 391.38 g/mol. Its IUPAC name is 4,4,4-trifluoro-N-[(3S,4S)-4-[2-(1H-imidazol-2-yl)imidazol-1-yl]-1,1-dioxothiolan-3-yl]butanamide.

Molecular Properties

Compound Name4,4,4-trifluoro-N-[(3S,4S)-4-[2-(1H-imidazol-2-yl)imidazol-1-yl]-1,1-dioxothiolan-3-yl]butanamide
PubChem CID155498465
Molecular FormulaC14H16F3N5O3S
Molecular Weight391.38 g/mol
Exact Mass391.09
IUPAC Name4,4,4-trifluoro-N-[(3S,4S)-4-[2-(1H-imidazol-2-yl)imidazol-1-yl]-1,1-dioxothiolan-3-yl]butanamide
SMILESO=C(CCC(F)(F)F)N[C@@H]1CS(=O)(=O)C[C@H]1n1ccnc1-c1ncc[nH]1
InChIInChI=1S/C14H16F3N5O3S/c15-14(16,17)2-1-11(23)21-9-7-26(24,25)8-10(9)22-6-5-20-13(22)12-18-3-4-19-12/h3-6,9-10H,1-2,7-8H2,(H,18,19)(H,21,23)/t9-,10-/m1/s1
InChIKeyAMXPYTDHMAIPFH-NXEZZACHSA-N
XLogP1.07
TPSA109.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.38
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(4aR*,7aS*)-1-(1H-imidazol-2-ylmethyl)-4-(4,4,4-trifluorobutanoyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70787879
1-[(4aR,7aS)-1-(1H-imidazol-2-ylmethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-4,4,4-trifluorobutan-1-one;hydrochloride
CID 154896036
1-(1H-imidazol-2-ylmethyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168715105
2-amino-N-methyl-N-[(1-methylimidazol-2-yl)methyl]-4-methylsulfonylbutanamide
CID 54873657
2-amino-N-[(1-methylimidazol-2-yl)methyl]-4-methylsulfonylbutanamide
CID 63293767
2-(1,1-dioxothiolan-3-yl)sulfanyl-N-(1H-imidazol-2-ylmethyl)-N-methylacetamide
CID 63930411
N-(1H-imidazol-2-ylmethyl)-N-methyl-1,1-dioxothiolane-3-carboxamide
CID 63930796
2-(ethylsulfonylamino)-N-(1H-imidazol-2-ylmethyl)-N-methyl-4-methylsulfanylbutanamide
CID 63939852
2-(ethylsulfonylamino)-N-(1H-imidazol-2-ylmethyl)-4-methylsulfanylbutanamide
CID 64195127
N-(1H-imidazol-2-ylmethyl)-1,1-dioxothiolane-3-carboxamide
CID 64197309
2-amino-N-(1H-imidazol-2-ylmethyl)-N-methyl-4-methylsulfonylbutanamide
CID 64519040
2-amino-N-(1H-imidazol-2-ylmethyl)-4-methylsulfonylbutanamide
CID 64529971

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-N-[(3S,4S)-4-[2-(1H-imidazol-2-yl)imidazol-1-yl]-1,1-dioxothiolan-3-yl]butanamide?
The IUPAC name of 4,4,4-trifluoro-N-[(3S,4S)-4-[2-(1H-imidazol-2-yl)imidazol-1-yl]-1,1-dioxothiolan-3-yl]butanamide (CID 155498465) is 4,4,4-trifluoro-N-[(3S,4S)-4-[2-(1H-imidazol-2-yl)imidazol-1-yl]-1,1-dioxothiolan-3-yl]butanamide.
What is the SMILES notation for 4,4,4-trifluoro-N-[(3S,4S)-4-[2-(1H-imidazol-2-yl)imidazol-1-yl]-1,1-dioxothiolan-3-yl]butanamide?
The canonical SMILES for 4,4,4-trifluoro-N-[(3S,4S)-4-[2-(1H-imidazol-2-yl)imidazol-1-yl]-1,1-dioxothiolan-3-yl]butanamide is O=C(CCC(F)(F)F)N[C@@H]1CS(=O)(=O)C[C@H]1n1ccnc1-c1ncc[nH]1.
What is the InChIKey of 4,4,4-trifluoro-N-[(3S,4S)-4-[2-(1H-imidazol-2-yl)imidazol-1-yl]-1,1-dioxothiolan-3-yl]butanamide?
The InChIKey is AMXPYTDHMAIPFH-NXEZZACHSA-N. The full InChI is InChI=1S/C14H16F3N5O3S/c15-14(16,17)2-1-11(23)21-9-7-26(24,25)8-10(9)22-6-5-20-13(22)12-18-3-4-19-12/h3-6,9-10H,1-2,7-8H2,(H,18,19)(H,21,23)/t9-,10-/m1/s1.
What are the key properties of 4,4,4-trifluoro-N-[(3S,4S)-4-[2-(1H-imidazol-2-yl)imidazol-1-yl]-1,1-dioxothiolan-3-yl]butanamide?
4,4,4-trifluoro-N-[(3S,4S)-4-[2-(1H-imidazol-2-yl)imidazol-1-yl]-1,1-dioxothiolan-3-yl]butanamide has a molecular weight of 391.38 g/mol, XLogP of 1.07, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-N-[(3S,4S)-4-[2-(1H-imidazol-2-yl)imidazol-1-yl]-1,1-dioxothiolan-3-yl]butanamide is sourced from PubChem (CID 155498465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).