1-[2-[2-(1-benzylpiperidin-4-yl)phenoxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea

C31H29F3N4O3 — CID 68527699

IUPAC1-[2-[2-(1-benzylpiperidin-4-yl)phenoxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)Nc1cccnc1Oc1ccccc1C1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C31H29F3N4O3/c32-31(33,34)41-25-14-12-24(13-15-25)36-30(39)37-27-10-6-18-35-29(27)40-28-11-5-4-9-26(28)23-16-19-38(20-17-23)21-22-7-2-1-3-8-22/h1-15,18,23H,16-17,19-21H2,(H2,36,37,39)
InChIKeyGTTXZQJMEXLDGZ-UHFFFAOYSA-N
MW562.59 g/mol
LogP7.80
Rot. Bonds8

About 1-[2-[2-(1-benzylpiperidin-4-yl)phenoxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea

1-[2-[2-(1-benzylpiperidin-4-yl)phenoxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea (PubChem CID 68527699) has the molecular formula C31H29F3N4O3 and a molecular weight of 562.59 g/mol. Its IUPAC name is 1-[2-[2-(1-benzylpiperidin-4-yl)phenoxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-[2-[2-(1-benzylpiperidin-4-yl)phenoxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea
PubChem CID68527699
Molecular FormulaC31H29F3N4O3
Molecular Weight562.59 g/mol
Exact Mass562.22
IUPAC Name1-[2-[2-(1-benzylpiperidin-4-yl)phenoxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)Nc1cccnc1Oc1ccccc1C1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C31H29F3N4O3/c32-31(33,34)41-25-14-12-24(13-15-25)36-30(39)37-27-10-6-18-35-29(27)40-28-11-5-4-9-26(28)23-16-19-38(20-17-23)21-22-7-2-1-3-8-22/h1-15,18,23H,16-17,19-21H2,(H2,36,37,39)
InChIKeyGTTXZQJMEXLDGZ-UHFFFAOYSA-N
XLogP7.80
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.59
LogP ≤ 57.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-3-Pyridinyl-4-((3-((5-(trifluoromethyl)-2-pyridinyl)oxy)phenyl)methyl)-1-piperidinecarboxamide
CID 25154867
1-(2-(2-Tert-butylphenoxy)pyridin-3-yl)-3-(4-(trifluoromethoxy)phenyl)urea
CID 11510579
N-[6-(2-Methyl-3-pyridinyloxy)-3-pyridinyl]-5-methoxy-6-(trifluoromethyl)indoline-1-carboxamide
CID 10837002
4-[3-(4-Trifluoromethyl-phenoxy)-benzyl]-piperazine-1-carboxylic acid pyridin-3-ylamide
CID 52914987
R-Psop
CID 73755058
N-pyridin-3-yl-4-[[3-[4-(trifluoromethyl)phenoxy]phenyl]methyl]piperidine-1-carboxamide
CID 145977816
5-Methoxy-6-trifluoromethyl-2,3-dihydro-indole-1-carboxylic acid [6-(pyridin-3-yloxy)-pyridin-3-yl]-amide
CID 10526616
1-(4-Tert-butylphenyl)-3-[2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl]urea
CID 11510223
1-[2-(2-Propan-2-ylphenoxy)pyridin-3-yl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 11510273
1-(2,4-Difluorophenyl)-3-[2-(2-propan-2-ylphenoxy)-3-pyridinyl]urea
CID 11531074
1-[2-[[2-[(2-hydroxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-yl]oxy]pyridin-3-yl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 11541258
1-(4-Tert-butylphenyl)-3-[2-(2-propan-2-ylphenoxy)-3-pyridinyl]urea
CID 11560464

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(1-benzylpiperidin-4-yl)phenoxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1-[2-[2-(1-benzylpiperidin-4-yl)phenoxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea (CID 68527699) is 1-[2-[2-(1-benzylpiperidin-4-yl)phenoxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-[2-[2-(1-benzylpiperidin-4-yl)phenoxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-[2-[2-(1-benzylpiperidin-4-yl)phenoxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea is O=C(Nc1ccc(OC(F)(F)F)cc1)Nc1cccnc1Oc1ccccc1C1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-[2-[2-(1-benzylpiperidin-4-yl)phenoxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The InChIKey is GTTXZQJMEXLDGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F3N4O3/c32-31(33,34)41-25-14-12-24(13-15-25)36-30(39)37-27-10-6-18-35-29(27)40-28-11-5-4-9-26(28)23-16-19-38(20-17-23)21-22-7-2-1-3-8-22/h1-15,18,23H,16-17,19-21H2,(H2,36,37,39).
What are the key properties of 1-[2-[2-(1-benzylpiperidin-4-yl)phenoxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea?
1-[2-[2-(1-benzylpiperidin-4-yl)phenoxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea has a molecular weight of 562.59 g/mol, XLogP of 7.80, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(1-benzylpiperidin-4-yl)phenoxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 68527699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).