N-[2-[3-(aminomethyl)phenyl]-1-[5-[3-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-yl]ethyl]cyclohexanecarboxamide

C25H27F3N4O2S — CID 138586597

IUPACN-[2-[3-(aminomethyl)phenyl]-1-[5-[3-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-yl]ethyl]cyclohexanecarboxamide
SMILESNCc1cccc(CC(NC(=O)C2CCCCC2)c2nnc(-c3cccc(OC(F)(F)F)c3)s2)c1
InChIInChI=1S/C25H27F3N4O2S/c26-25(27,28)34-20-11-5-10-19(14-20)23-31-32-24(35-23)21(13-16-6-4-7-17(12-16)15-29)30-22(33)18-8-2-1-3-9-18/h4-7,10-12,14,18,21H,1-3,8-9,13,15,29H2,(H,30,33)
InChIKeySEKRRPLIUVOMRE-UHFFFAOYSA-N
MW504.58 g/mol
LogP5.54
Rot. Bonds8

About N-[2-[3-(aminomethyl)phenyl]-1-[5-[3-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-yl]ethyl]cyclohexanecarboxamide

N-[2-[3-(aminomethyl)phenyl]-1-[5-[3-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-yl]ethyl]cyclohexanecarboxamide (PubChem CID 138586597) has the molecular formula C25H27F3N4O2S and a molecular weight of 504.58 g/mol. Its IUPAC name is N-[2-[3-(aminomethyl)phenyl]-1-[5-[3-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-yl]ethyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[2-[3-(aminomethyl)phenyl]-1-[5-[3-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-yl]ethyl]cyclohexanecarboxamide
PubChem CID138586597
Molecular FormulaC25H27F3N4O2S
Molecular Weight504.58 g/mol
Exact Mass504.18
IUPAC NameN-[2-[3-(aminomethyl)phenyl]-1-[5-[3-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-yl]ethyl]cyclohexanecarboxamide
SMILESNCc1cccc(CC(NC(=O)C2CCCCC2)c2nnc(-c3cccc(OC(F)(F)F)c3)s2)c1
InChIInChI=1S/C25H27F3N4O2S/c26-25(27,28)34-20-11-5-10-19(14-20)23-31-32-24(35-23)21(13-16-6-4-7-17(12-16)15-29)30-22(33)18-8-2-1-3-9-18/h4-7,10-12,14,18,21H,1-3,8-9,13,15,29H2,(H,30,33)
InChIKeySEKRRPLIUVOMRE-UHFFFAOYSA-N
XLogP5.54
TPSA90.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.58
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(3-ethylphenyl)-1-[5-[3-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]ethyl]cyclohexanecarboxamide
CID 159346001
N-[2-[5-(aminomethyl)-2-pyridinyl]-1-[5-[3-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-yl]ethyl]acetamide
CID 138601529
N-[2-[4-[1-[2-[5-[1-acetamido-2-[4-(aminomethyl)-2-fluorophenyl]ethyl]-1,3,4-thiadiazol-2-yl]-4-(trifluoromethoxy)phenyl]-2-aminopropan-2-yl]phenyl]-1-[5-[3-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-yl]ethyl]acetamide
CID 154988218
N-[2-[4-(aminomethyl)phenyl]-1-[5-[3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]ethyl]acetamide;hydrochloride
CID 138586634
N-[2-[4-(aminomethyl)phenyl]-1-[5-[3-cyclohexyl-5-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]ethyl]acetamide;ethane
CID 142574788
N-[3-(trifluoromethoxy)phenyl]cyclohexanecarboxamide
CID 52560778
[2-(4-cyanophenyl)-1-[5-[3-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-yl]ethyl]-ethylcarbamic acid
CID 138586506
4-(aminomethyl)-N-[1-[3-[4-(aminomethyl)phenyl]phenyl]-2-phenylethyl]cyclohexane-1-carboxamide
CID 25254118
N-[(2R,3R)-1-[[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]cyclopropanecarboxamide
CID 7283343
N-[1-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]cyclobutanecarboxamide
CID 42757727
methyl 2-amino-3-[3-(trifluoromethoxy)phenyl]propanoate;hydrochloride
CID 131841403
tert-butyl N-[(1S)-2-(4-cyanophenyl)-1-[5-[3-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-yl]ethyl]-N-ethylcarbamate
CID 138601474

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(aminomethyl)phenyl]-1-[5-[3-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-yl]ethyl]cyclohexanecarboxamide?
The IUPAC name of N-[2-[3-(aminomethyl)phenyl]-1-[5-[3-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-yl]ethyl]cyclohexanecarboxamide (CID 138586597) is N-[2-[3-(aminomethyl)phenyl]-1-[5-[3-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-yl]ethyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[2-[3-(aminomethyl)phenyl]-1-[5-[3-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-yl]ethyl]cyclohexanecarboxamide?
The canonical SMILES for N-[2-[3-(aminomethyl)phenyl]-1-[5-[3-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-yl]ethyl]cyclohexanecarboxamide is NCc1cccc(CC(NC(=O)C2CCCCC2)c2nnc(-c3cccc(OC(F)(F)F)c3)s2)c1.
What is the InChIKey of N-[2-[3-(aminomethyl)phenyl]-1-[5-[3-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-yl]ethyl]cyclohexanecarboxamide?
The InChIKey is SEKRRPLIUVOMRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N4O2S/c26-25(27,28)34-20-11-5-10-19(14-20)23-31-32-24(35-23)21(13-16-6-4-7-17(12-16)15-29)30-22(33)18-8-2-1-3-9-18/h4-7,10-12,14,18,21H,1-3,8-9,13,15,29H2,(H,30,33).
What are the key properties of N-[2-[3-(aminomethyl)phenyl]-1-[5-[3-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-yl]ethyl]cyclohexanecarboxamide?
N-[2-[3-(aminomethyl)phenyl]-1-[5-[3-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-yl]ethyl]cyclohexanecarboxamide has a molecular weight of 504.58 g/mol, XLogP of 5.54, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(aminomethyl)phenyl]-1-[5-[3-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-yl]ethyl]cyclohexanecarboxamide is sourced from PubChem (CID 138586597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).