1-ethyl-1-(thiophen-2-ylmethyl)-3-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]urea

C19H23F3N4OS — CID 52652497

IUPAC1-ethyl-1-(thiophen-2-ylmethyl)-3-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]urea
SMILESCCN(Cc1cccs1)C(=O)NC1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C19H23F3N4OS/c1-2-25(13-16-4-3-11-28-16)18(27)24-15-7-9-26(10-8-15)17-6-5-14(12-23-17)19(20,21)22/h3-6,11-12,15H,2,7-10,13H2,1H3,(H,24,27)
InChIKeyLIIHERSHBXTXOJ-UHFFFAOYSA-N
MW412.48 g/mol
LogP4.36
Rot. Bonds5

About 1-ethyl-1-(thiophen-2-ylmethyl)-3-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]urea

1-ethyl-1-(thiophen-2-ylmethyl)-3-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]urea (PubChem CID 52652497) has the molecular formula C19H23F3N4OS and a molecular weight of 412.48 g/mol. Its IUPAC name is 1-ethyl-1-(thiophen-2-ylmethyl)-3-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]urea.

Molecular Properties

Compound Name1-ethyl-1-(thiophen-2-ylmethyl)-3-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]urea
PubChem CID52652497
Molecular FormulaC19H23F3N4OS
Molecular Weight412.48 g/mol
Exact Mass412.15
IUPAC Name1-ethyl-1-(thiophen-2-ylmethyl)-3-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]urea
SMILESCCN(Cc1cccs1)C(=O)NC1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C19H23F3N4OS/c1-2-25(13-16-4-3-11-28-16)18(27)24-15-7-9-26(10-8-15)17-6-5-14(12-23-17)19(20,21)22/h3-6,11-12,15H,2,7-10,13H2,1H3,(H,24,27)
InChIKeyLIIHERSHBXTXOJ-UHFFFAOYSA-N
XLogP4.36
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.48
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(cyclopropylmethyl)-1-propyl-3-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]urea
CID 87003728
1-(thiophen-2-ylmethyl)-N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]pyrrole-2-carboxamide
CID 55959614
4-(trifluoromethyl)-N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]benzamide
CID 46475049
2-thiophen-2-yl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone
CID 78772449
4-methyl-2-thiophen-2-yl-N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-1,3-thiazole-5-carboxamide
CID 55708434
tert-butyl N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]carbamate
CID 86625881
N-(2-thiophen-2-ylethyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide
CID 9040790
1-ethyl-3-(oxolan-3-yl)-1-(thiophen-2-ylmethyl)urea
CID 113322013
1-amino-N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]cyclopropane-1-carboxamide;dihydrochloride
CID 119843831
3-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]carbamoyl]benzoic acid
CID 120549268
2-(4-tert-butylphenoxy)-N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]acetamide
CID 55708412
3-thiophen-2-yl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-1-one
CID 55414521

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-1-(thiophen-2-ylmethyl)-3-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]urea?
The IUPAC name of 1-ethyl-1-(thiophen-2-ylmethyl)-3-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]urea (CID 52652497) is 1-ethyl-1-(thiophen-2-ylmethyl)-3-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]urea.
What is the SMILES notation for 1-ethyl-1-(thiophen-2-ylmethyl)-3-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]urea?
The canonical SMILES for 1-ethyl-1-(thiophen-2-ylmethyl)-3-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]urea is CCN(Cc1cccs1)C(=O)NC1CCN(c2ccc(C(F)(F)F)cn2)CC1.
What is the InChIKey of 1-ethyl-1-(thiophen-2-ylmethyl)-3-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]urea?
The InChIKey is LIIHERSHBXTXOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F3N4OS/c1-2-25(13-16-4-3-11-28-16)18(27)24-15-7-9-26(10-8-15)17-6-5-14(12-23-17)19(20,21)22/h3-6,11-12,15H,2,7-10,13H2,1H3,(H,24,27).
What are the key properties of 1-ethyl-1-(thiophen-2-ylmethyl)-3-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]urea?
1-ethyl-1-(thiophen-2-ylmethyl)-3-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]urea has a molecular weight of 412.48 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-1-(thiophen-2-ylmethyl)-3-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]urea is sourced from PubChem (CID 52652497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).