1-[[(3R)-3-methyl-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]sulfonyl-(5,6-14C2)1,4-diazinan-1-yl]methyl]cyclopropane-1-carboxamide

C19H26F3N3O4S — CID 118721946

IUPAC1-[[(3R)-3-methyl-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]sulfonyl-(5,6-14C2)1,4-diazinan-1-yl]methyl]cyclopropane-1-carboxamide
SMILESC[C@@H]1CN(CC2(C(N)=O)CC2)[14CH2][14CH2]N1S(=O)(=O)c1ccc([C@](C)(O)C(F)(F)F)cc1
InChIInChI=1S/C19H26F3N3O4S/c1-13-11-24(12-18(7-8-18)16(23)26)9-10-25(13)30(28,29)15-5-3-14(4-6-15)17(2,27)19(20,21)22/h3-6,13,27H,7-12H2,1-2H3,(H2,23,26)/t13-,17+/m1/s1/i9+2,10+2
InChIKeyYJFULAYRAKPBCY-MHRAOFRXSA-N
MW453.48 g/mol
LogP1.42
Rot. Bonds6

About 1-[[(3R)-3-methyl-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]sulfonyl-(5,6-14C2)1,4-diazinan-1-yl]methyl]cyclopropane-1-carboxamide

1-[[(3R)-3-methyl-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]sulfonyl-(5,6-14C2)1,4-diazinan-1-yl]methyl]cyclopropane-1-carboxamide (PubChem CID 118721946) has the molecular formula C19H26F3N3O4S and a molecular weight of 453.48 g/mol. Its IUPAC name is 1-[[(3R)-3-methyl-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]sulfonyl-(5,6-14C2)1,4-diazinan-1-yl]methyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-[[(3R)-3-methyl-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]sulfonyl-(5,6-14C2)1,4-diazinan-1-yl]methyl]cyclopropane-1-carboxamide
PubChem CID118721946
Molecular FormulaC19H26F3N3O4S
Molecular Weight453.48 g/mol
Exact Mass453.17
IUPAC Name1-[[(3R)-3-methyl-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]sulfonyl-(5,6-14C2)1,4-diazinan-1-yl]methyl]cyclopropane-1-carboxamide
SMILESC[C@@H]1CN(CC2(C(N)=O)CC2)[14CH2][14CH2]N1S(=O)(=O)c1ccc([C@](C)(O)C(F)(F)F)cc1
InChIInChI=1S/C19H26F3N3O4S/c1-13-11-24(12-18(7-8-18)16(23)26)9-10-25(13)30(28,29)15-5-3-14(4-6-15)17(2,27)19(20,21)22/h3-6,13,27H,7-12H2,1-2H3,(H2,23,26)/t13-,17+/m1/s1/i9+2,10+2
InChIKeyYJFULAYRAKPBCY-MHRAOFRXSA-N
XLogP1.42
TPSA103.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.48
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[(3R)-3-methyl-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]sulfonyl-(5,6-14C2)1,4-diazinan-1-yl]methyl]cyclopropane-1-carboxamide?
The IUPAC name of 1-[[(3R)-3-methyl-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]sulfonyl-(5,6-14C2)1,4-diazinan-1-yl]methyl]cyclopropane-1-carboxamide (CID 118721946) is 1-[[(3R)-3-methyl-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]sulfonyl-(5,6-14C2)1,4-diazinan-1-yl]methyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-[[(3R)-3-methyl-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]sulfonyl-(5,6-14C2)1,4-diazinan-1-yl]methyl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-[[(3R)-3-methyl-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]sulfonyl-(5,6-14C2)1,4-diazinan-1-yl]methyl]cyclopropane-1-carboxamide is C[C@@H]1CN(CC2(C(N)=O)CC2)[14CH2][14CH2]N1S(=O)(=O)c1ccc([C@](C)(O)C(F)(F)F)cc1.
What is the InChIKey of 1-[[(3R)-3-methyl-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]sulfonyl-(5,6-14C2)1,4-diazinan-1-yl]methyl]cyclopropane-1-carboxamide?
The InChIKey is YJFULAYRAKPBCY-MHRAOFRXSA-N. The full InChI is InChI=1S/C19H26F3N3O4S/c1-13-11-24(12-18(7-8-18)16(23)26)9-10-25(13)30(28,29)15-5-3-14(4-6-15)17(2,27)19(20,21)22/h3-6,13,27H,7-12H2,1-2H3,(H2,23,26)/t13-,17+/m1/s1/i9+2,10+2.
What are the key properties of 1-[[(3R)-3-methyl-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]sulfonyl-(5,6-14C2)1,4-diazinan-1-yl]methyl]cyclopropane-1-carboxamide?
1-[[(3R)-3-methyl-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]sulfonyl-(5,6-14C2)1,4-diazinan-1-yl]methyl]cyclopropane-1-carboxamide has a molecular weight of 453.48 g/mol, XLogP of 1.42, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3R)-3-methyl-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]sulfonyl-(5,6-14C2)1,4-diazinan-1-yl]methyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 118721946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).