4-[1-[[(3R)-3-methyl-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylpiperazin-1-yl]methyl]cyclopropyl]benzamide

C25H30F3N3O4S — CID 11478011

IUPAC4-[1-[[(3R)-3-methyl-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylpiperazin-1-yl]methyl]cyclopropyl]benzamide
SMILESC[C@@H]1CN(CC2(c3ccc(C(N)=O)cc3)CC2)CCN1S(=O)(=O)c1ccc(C(C)(O)C(F)(F)F)cc1
InChIInChI=1S/C25H30F3N3O4S/c1-17-15-30(16-24(11-12-24)20-5-3-18(4-6-20)22(29)32)13-14-31(17)36(34,35)21-9-7-19(8-10-21)23(2,33)25(26,27)28/h3-10,17,33H,11-16H2,1-2H3,(H2,29,32)/t17-,23?/m1/s1
InChIKeyPJIHPWDQNLPHQA-LIXIDFRTSA-N
MW525.59 g/mol
LogP2.98
Rot. Bonds7

About 4-[1-[[(3R)-3-methyl-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylpiperazin-1-yl]methyl]cyclopropyl]benzamide

4-[1-[[(3R)-3-methyl-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylpiperazin-1-yl]methyl]cyclopropyl]benzamide (PubChem CID 11478011) has the molecular formula C25H30F3N3O4S and a molecular weight of 525.59 g/mol. Its IUPAC name is 4-[1-[[(3R)-3-methyl-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylpiperazin-1-yl]methyl]cyclopropyl]benzamide.

Molecular Properties

Compound Name4-[1-[[(3R)-3-methyl-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylpiperazin-1-yl]methyl]cyclopropyl]benzamide
PubChem CID11478011
Molecular FormulaC25H30F3N3O4S
Molecular Weight525.59 g/mol
Exact Mass525.19
IUPAC Name4-[1-[[(3R)-3-methyl-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylpiperazin-1-yl]methyl]cyclopropyl]benzamide
SMILESC[C@@H]1CN(CC2(c3ccc(C(N)=O)cc3)CC2)CCN1S(=O)(=O)c1ccc(C(C)(O)C(F)(F)F)cc1
InChIInChI=1S/C25H30F3N3O4S/c1-17-15-30(16-24(11-12-24)20-5-3-18(4-6-20)22(29)32)13-14-31(17)36(34,35)21-9-7-19(8-10-21)23(2,33)25(26,27)28/h3-10,17,33H,11-16H2,1-2H3,(H2,29,32)/t17-,23?/m1/s1
InChIKeyPJIHPWDQNLPHQA-LIXIDFRTSA-N
XLogP2.98
TPSA103.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.59
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[[(3R)-3-methyl-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylpiperazin-1-yl]methyl]cyclopropyl]benzamide?
The IUPAC name of 4-[1-[[(3R)-3-methyl-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylpiperazin-1-yl]methyl]cyclopropyl]benzamide (CID 11478011) is 4-[1-[[(3R)-3-methyl-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylpiperazin-1-yl]methyl]cyclopropyl]benzamide.
What is the SMILES notation for 4-[1-[[(3R)-3-methyl-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylpiperazin-1-yl]methyl]cyclopropyl]benzamide?
The canonical SMILES for 4-[1-[[(3R)-3-methyl-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylpiperazin-1-yl]methyl]cyclopropyl]benzamide is C[C@@H]1CN(CC2(c3ccc(C(N)=O)cc3)CC2)CCN1S(=O)(=O)c1ccc(C(C)(O)C(F)(F)F)cc1.
What is the InChIKey of 4-[1-[[(3R)-3-methyl-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylpiperazin-1-yl]methyl]cyclopropyl]benzamide?
The InChIKey is PJIHPWDQNLPHQA-LIXIDFRTSA-N. The full InChI is InChI=1S/C25H30F3N3O4S/c1-17-15-30(16-24(11-12-24)20-5-3-18(4-6-20)22(29)32)13-14-31(17)36(34,35)21-9-7-19(8-10-21)23(2,33)25(26,27)28/h3-10,17,33H,11-16H2,1-2H3,(H2,29,32)/t17-,23?/m1/s1.
What are the key properties of 4-[1-[[(3R)-3-methyl-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylpiperazin-1-yl]methyl]cyclopropyl]benzamide?
4-[1-[[(3R)-3-methyl-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylpiperazin-1-yl]methyl]cyclopropyl]benzamide has a molecular weight of 525.59 g/mol, XLogP of 2.98, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[(3R)-3-methyl-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylpiperazin-1-yl]methyl]cyclopropyl]benzamide is sourced from PubChem (CID 11478011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).