3-[4-[bis(2-methylpropyl)amino]-3-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]phenyl]butanoic acid;2,2,2-trifluoroacetic acid

C25H35F3N4O4S — CID 137462415

IUPAC3-[4-[bis(2-methylpropyl)amino]-3-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]phenyl]butanoic acid;2,2,2-trifluoroacetic acid
SMILESCC(C)CN(CC(C)C)c1ccc(C(C)CC(=O)O)cc1Nc1nnc(C2CC2)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H34N4O2S.C2HF3O2/c1-14(2)12-27(13-15(3)4)20-9-8-18(16(5)10-21(28)29)11-19(20)24-23-26-25-22(30-23)17-6-7-17;3-2(4,5)1(6)7/h8-9,11,14-17H,6-7,10,12-13H2,1-5H3,(H,24,26)(H,28,29);(H,6,7)
InChIKeyFBDNARKAKGHRFX-UHFFFAOYSA-N
MW544.64 g/mol
LogP6.49
Rot. Bonds11

About 3-[4-[bis(2-methylpropyl)amino]-3-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]phenyl]butanoic acid;2,2,2-trifluoroacetic acid

3-[4-[bis(2-methylpropyl)amino]-3-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]phenyl]butanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 137462415) has the molecular formula C25H35F3N4O4S and a molecular weight of 544.64 g/mol. Its IUPAC name is 3-[4-[bis(2-methylpropyl)amino]-3-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]phenyl]butanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[4-[bis(2-methylpropyl)amino]-3-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]phenyl]butanoic acid;2,2,2-trifluoroacetic acid
PubChem CID137462415
Molecular FormulaC25H35F3N4O4S
Molecular Weight544.64 g/mol
Exact Mass544.23
IUPAC Name3-[4-[bis(2-methylpropyl)amino]-3-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]phenyl]butanoic acid;2,2,2-trifluoroacetic acid
SMILESCC(C)CN(CC(C)C)c1ccc(C(C)CC(=O)O)cc1Nc1nnc(C2CC2)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H34N4O2S.C2HF3O2/c1-14(2)12-27(13-15(3)4)20-9-8-18(16(5)10-21(28)29)11-19(20)24-23-26-25-22(30-23)17-6-7-17;3-2(4,5)1(6)7/h8-9,11,14-17H,6-7,10,12-13H2,1-5H3,(H,24,26)(H,28,29);(H,6,7)
InChIKeyFBDNARKAKGHRFX-UHFFFAOYSA-N
XLogP6.49
TPSA115.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.64
LogP ≤ 56.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[bis(2-methylpropyl)amino]-3-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]phenyl]butanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[4-[bis(2-methylpropyl)amino]-3-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]phenyl]butanoic acid;2,2,2-trifluoroacetic acid (CID 137462415) is 3-[4-[bis(2-methylpropyl)amino]-3-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]phenyl]butanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[4-[bis(2-methylpropyl)amino]-3-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]phenyl]butanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[4-[bis(2-methylpropyl)amino]-3-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]phenyl]butanoic acid;2,2,2-trifluoroacetic acid is CC(C)CN(CC(C)C)c1ccc(C(C)CC(=O)O)cc1Nc1nnc(C2CC2)s1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[4-[bis(2-methylpropyl)amino]-3-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]phenyl]butanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is FBDNARKAKGHRFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O2S.C2HF3O2/c1-14(2)12-27(13-15(3)4)20-9-8-18(16(5)10-21(28)29)11-19(20)24-23-26-25-22(30-23)17-6-7-17;3-2(4,5)1(6)7/h8-9,11,14-17H,6-7,10,12-13H2,1-5H3,(H,24,26)(H,28,29);(H,6,7).
What are the key properties of 3-[4-[bis(2-methylpropyl)amino]-3-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]phenyl]butanoic acid;2,2,2-trifluoroacetic acid?
3-[4-[bis(2-methylpropyl)amino]-3-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]phenyl]butanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 544.64 g/mol, XLogP of 6.49, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[bis(2-methylpropyl)amino]-3-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]phenyl]butanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 137462415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).