1-[[2-[4-benzyl-4-(dimethylamino)piperidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]-3-(7-hydroxynaphthalen-1-yl)urea

C33H35F3N4O2 — CID 155535201

IUPAC1-[[2-[4-benzyl-4-(dimethylamino)piperidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]-3-(7-hydroxynaphthalen-1-yl)urea
SMILESCN(C)C1(Cc2ccccc2)CCN(c2cc(C(F)(F)F)ccc2CNC(=O)Nc2cccc3ccc(O)cc23)CC1
InChIInChI=1S/C33H35F3N4O2/c1-39(2)32(21-23-7-4-3-5-8-23)15-17-40(18-16-32)30-19-26(33(34,35)36)13-11-25(30)22-37-31(42)38-29-10-6-9-24-12-14-27(41)20-28(24)29/h3-14,19-20,41H,15-18,21-22H2,1-2H3,(H2,37,38,42)
InChIKeyAGHKXZUFANWWNP-UHFFFAOYSA-N
MW576.66 g/mol
LogP7.03
Rot. Bonds7

About 1-[[2-[4-benzyl-4-(dimethylamino)piperidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]-3-(7-hydroxynaphthalen-1-yl)urea

1-[[2-[4-benzyl-4-(dimethylamino)piperidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]-3-(7-hydroxynaphthalen-1-yl)urea (PubChem CID 155535201) has the molecular formula C33H35F3N4O2 and a molecular weight of 576.66 g/mol. Its IUPAC name is 1-[[2-[4-benzyl-4-(dimethylamino)piperidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]-3-(7-hydroxynaphthalen-1-yl)urea.

Molecular Properties

Compound Name1-[[2-[4-benzyl-4-(dimethylamino)piperidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]-3-(7-hydroxynaphthalen-1-yl)urea
PubChem CID155535201
Molecular FormulaC33H35F3N4O2
Molecular Weight576.66 g/mol
Exact Mass576.27
IUPAC Name1-[[2-[4-benzyl-4-(dimethylamino)piperidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]-3-(7-hydroxynaphthalen-1-yl)urea
SMILESCN(C)C1(Cc2ccccc2)CCN(c2cc(C(F)(F)F)ccc2CNC(=O)Nc2cccc3ccc(O)cc23)CC1
InChIInChI=1S/C33H35F3N4O2/c1-39(2)32(21-23-7-4-3-5-8-23)15-17-40(18-16-32)30-19-26(33(34,35)36)13-11-25(30)22-37-31(42)38-29-10-6-9-24-12-14-27(41)20-28(24)29/h3-14,19-20,41H,15-18,21-22H2,1-2H3,(H2,37,38,42)
InChIKeyAGHKXZUFANWWNP-UHFFFAOYSA-N
XLogP7.03
TPSA67.84 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.66
LogP ≤ 57.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-[4-benzyl-4-(dimethylamino)piperidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]-3-(7-hydroxynaphthalen-1-yl)urea?
The IUPAC name of 1-[[2-[4-benzyl-4-(dimethylamino)piperidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]-3-(7-hydroxynaphthalen-1-yl)urea (CID 155535201) is 1-[[2-[4-benzyl-4-(dimethylamino)piperidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]-3-(7-hydroxynaphthalen-1-yl)urea.
What is the SMILES notation for 1-[[2-[4-benzyl-4-(dimethylamino)piperidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]-3-(7-hydroxynaphthalen-1-yl)urea?
The canonical SMILES for 1-[[2-[4-benzyl-4-(dimethylamino)piperidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]-3-(7-hydroxynaphthalen-1-yl)urea is CN(C)C1(Cc2ccccc2)CCN(c2cc(C(F)(F)F)ccc2CNC(=O)Nc2cccc3ccc(O)cc23)CC1.
What is the InChIKey of 1-[[2-[4-benzyl-4-(dimethylamino)piperidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]-3-(7-hydroxynaphthalen-1-yl)urea?
The InChIKey is AGHKXZUFANWWNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35F3N4O2/c1-39(2)32(21-23-7-4-3-5-8-23)15-17-40(18-16-32)30-19-26(33(34,35)36)13-11-25(30)22-37-31(42)38-29-10-6-9-24-12-14-27(41)20-28(24)29/h3-14,19-20,41H,15-18,21-22H2,1-2H3,(H2,37,38,42).
What are the key properties of 1-[[2-[4-benzyl-4-(dimethylamino)piperidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]-3-(7-hydroxynaphthalen-1-yl)urea?
1-[[2-[4-benzyl-4-(dimethylamino)piperidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]-3-(7-hydroxynaphthalen-1-yl)urea has a molecular weight of 576.66 g/mol, XLogP of 7.03, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[4-benzyl-4-(dimethylamino)piperidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]-3-(7-hydroxynaphthalen-1-yl)urea is sourced from PubChem (CID 155535201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).