2-(3-piperidin-4-ylphenyl)-N-[5-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-3-pyridinyl]butyl]-1,3,4-thiadiazol-2-yl]acetamide;hydrochloride

C33H36ClF3N6O3S — CID 118211195

IUPAC2-(3-piperidin-4-ylphenyl)-N-[5-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-3-pyridinyl]butyl]-1,3,4-thiadiazol-2-yl]acetamide;hydrochloride
SMILESCl.O=C(Cc1cccc(OC(F)(F)F)c1)Nc1ccc(CCCCc2nnc(NC(=O)Cc3cccc(C4CCNCC4)c3)s2)cn1
InChIInChI=1S/C33H35F3N6O3S.ClH/c34-33(35,36)45-27-9-4-7-24(18-27)20-29(43)39-28-12-11-22(21-38-28)5-1-2-10-31-41-42-32(46-31)40-30(44)19-23-6-3-8-26(17-23)25-13-15-37-16-14-25;/h3-4,6-9,11-12,17-18,21,25,37H,1-2,5,10,13-16,19-20H2,(H,38,39,43)(H,40,42,44);1H
InChIKeyMFTFUIFISCJFHP-UHFFFAOYSA-N
MW689.20 g/mol
LogP6.65
Rot. Bonds13

About 2-(3-piperidin-4-ylphenyl)-N-[5-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-3-pyridinyl]butyl]-1,3,4-thiadiazol-2-yl]acetamide;hydrochloride

2-(3-piperidin-4-ylphenyl)-N-[5-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-3-pyridinyl]butyl]-1,3,4-thiadiazol-2-yl]acetamide;hydrochloride (PubChem CID 118211195) has the molecular formula C33H36ClF3N6O3S and a molecular weight of 689.20 g/mol. Its IUPAC name is 2-(3-piperidin-4-ylphenyl)-N-[5-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-3-pyridinyl]butyl]-1,3,4-thiadiazol-2-yl]acetamide;hydrochloride.

Molecular Properties

Compound Name2-(3-piperidin-4-ylphenyl)-N-[5-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-3-pyridinyl]butyl]-1,3,4-thiadiazol-2-yl]acetamide;hydrochloride
PubChem CID118211195
Molecular FormulaC33H36ClF3N6O3S
Molecular Weight689.20 g/mol
Exact Mass688.22
IUPAC Name2-(3-piperidin-4-ylphenyl)-N-[5-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-3-pyridinyl]butyl]-1,3,4-thiadiazol-2-yl]acetamide;hydrochloride
SMILESCl.O=C(Cc1cccc(OC(F)(F)F)c1)Nc1ccc(CCCCc2nnc(NC(=O)Cc3cccc(C4CCNCC4)c3)s2)cn1
InChIInChI=1S/C33H35F3N6O3S.ClH/c34-33(35,36)45-27-9-4-7-24(18-27)20-29(43)39-28-12-11-22(21-38-28)5-1-2-10-31-41-42-32(46-31)40-30(44)19-23-6-3-8-26(17-23)25-13-15-37-16-14-25;/h3-4,6-9,11-12,17-18,21,25,37H,1-2,5,10,13-16,19-20H2,(H,38,39,43)(H,40,42,44);1H
InChIKeyMFTFUIFISCJFHP-UHFFFAOYSA-N
XLogP6.65
TPSA118.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.20
LogP ≤ 56.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-piperidin-4-ylphenyl)-N-[5-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-3-pyridinyl]butyl]-1,3,4-thiadiazol-2-yl]acetamide;hydrochloride?
The IUPAC name of 2-(3-piperidin-4-ylphenyl)-N-[5-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-3-pyridinyl]butyl]-1,3,4-thiadiazol-2-yl]acetamide;hydrochloride (CID 118211195) is 2-(3-piperidin-4-ylphenyl)-N-[5-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-3-pyridinyl]butyl]-1,3,4-thiadiazol-2-yl]acetamide;hydrochloride.
What is the SMILES notation for 2-(3-piperidin-4-ylphenyl)-N-[5-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-3-pyridinyl]butyl]-1,3,4-thiadiazol-2-yl]acetamide;hydrochloride?
The canonical SMILES for 2-(3-piperidin-4-ylphenyl)-N-[5-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-3-pyridinyl]butyl]-1,3,4-thiadiazol-2-yl]acetamide;hydrochloride is Cl.O=C(Cc1cccc(OC(F)(F)F)c1)Nc1ccc(CCCCc2nnc(NC(=O)Cc3cccc(C4CCNCC4)c3)s2)cn1.
What is the InChIKey of 2-(3-piperidin-4-ylphenyl)-N-[5-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-3-pyridinyl]butyl]-1,3,4-thiadiazol-2-yl]acetamide;hydrochloride?
The InChIKey is MFTFUIFISCJFHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35F3N6O3S.ClH/c34-33(35,36)45-27-9-4-7-24(18-27)20-29(43)39-28-12-11-22(21-38-28)5-1-2-10-31-41-42-32(46-31)40-30(44)19-23-6-3-8-26(17-23)25-13-15-37-16-14-25;/h3-4,6-9,11-12,17-18,21,25,37H,1-2,5,10,13-16,19-20H2,(H,38,39,43)(H,40,42,44);1H.
What are the key properties of 2-(3-piperidin-4-ylphenyl)-N-[5-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-3-pyridinyl]butyl]-1,3,4-thiadiazol-2-yl]acetamide;hydrochloride?
2-(3-piperidin-4-ylphenyl)-N-[5-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-3-pyridinyl]butyl]-1,3,4-thiadiazol-2-yl]acetamide;hydrochloride has a molecular weight of 689.20 g/mol, XLogP of 6.65, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-piperidin-4-ylphenyl)-N-[5-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-3-pyridinyl]butyl]-1,3,4-thiadiazol-2-yl]acetamide;hydrochloride is sourced from PubChem (CID 118211195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).