1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-2-(2-methoxyphenyl)ethyl]urea

C32H34F6N4O2 — CID 21256635

IUPAC1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-2-(2-methoxyphenyl)ethyl]urea
SMILESCOc1ccccc1C(CNC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCC(N2CCc3ccccc3C2)CC1
InChIInChI=1S/C32H34F6N4O2/c1-44-29-9-5-4-8-27(29)28(41-14-11-26(12-15-41)42-13-10-21-6-2-3-7-22(21)20-42)19-39-30(43)40-25-17-23(31(33,34)35)16-24(18-25)32(36,37)38/h2-9,16-18,26,28H,10-15,19-20H2,1H3,(H2,39,40,43)
InChIKeyMDZLMOUQLSQYTL-UHFFFAOYSA-N
MW620.64 g/mol
LogP7.12
Rot. Bonds7

About 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-2-(2-methoxyphenyl)ethyl]urea

1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-2-(2-methoxyphenyl)ethyl]urea (PubChem CID 21256635) has the molecular formula C32H34F6N4O2 and a molecular weight of 620.64 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-2-(2-methoxyphenyl)ethyl]urea.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-2-(2-methoxyphenyl)ethyl]urea
PubChem CID21256635
Molecular FormulaC32H34F6N4O2
Molecular Weight620.64 g/mol
Exact Mass620.26
IUPAC Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-2-(2-methoxyphenyl)ethyl]urea
SMILESCOc1ccccc1C(CNC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCC(N2CCc3ccccc3C2)CC1
InChIInChI=1S/C32H34F6N4O2/c1-44-29-9-5-4-8-27(29)28(41-14-11-26(12-15-41)42-13-10-21-6-2-3-7-22(21)20-42)19-39-30(43)40-25-17-23(31(33,34)35)16-24(18-25)32(36,37)38/h2-9,16-18,26,28H,10-15,19-20H2,1H3,(H2,39,40,43)
InChIKeyMDZLMOUQLSQYTL-UHFFFAOYSA-N
XLogP7.12
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.64
LogP ≤ 57.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-2-(2-methoxyphenyl)ethyl]urea?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-2-(2-methoxyphenyl)ethyl]urea (CID 21256635) is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-2-(2-methoxyphenyl)ethyl]urea.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-2-(2-methoxyphenyl)ethyl]urea?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-2-(2-methoxyphenyl)ethyl]urea is COc1ccccc1C(CNC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCC(N2CCc3ccccc3C2)CC1.
What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-2-(2-methoxyphenyl)ethyl]urea?
The InChIKey is MDZLMOUQLSQYTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34F6N4O2/c1-44-29-9-5-4-8-27(29)28(41-14-11-26(12-15-41)42-13-10-21-6-2-3-7-22(21)20-42)19-39-30(43)40-25-17-23(31(33,34)35)16-24(18-25)32(36,37)38/h2-9,16-18,26,28H,10-15,19-20H2,1H3,(H2,39,40,43).
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-2-(2-methoxyphenyl)ethyl]urea?
1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-2-(2-methoxyphenyl)ethyl]urea has a molecular weight of 620.64 g/mol, XLogP of 7.12, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-2-(2-methoxyphenyl)ethyl]urea is sourced from PubChem (CID 21256635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).