1-[[2-[4-(dimethylamino)-4-phenylpiperidin-1-yl]-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-(1H-indol-4-yl)urea

C29H31F3N6O — CID 71237056

IUPAC1-[[2-[4-(dimethylamino)-4-phenylpiperidin-1-yl]-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-(1H-indol-4-yl)urea
SMILESCN(C)C1(c2ccccc2)CCN(c2nc(C(F)(F)F)ccc2CNC(=O)Nc2cccc3[nH]ccc23)CC1
InChIInChI=1S/C29H31F3N6O/c1-37(2)28(21-7-4-3-5-8-21)14-17-38(18-15-28)26-20(11-12-25(36-26)29(30,31)32)19-34-27(39)35-24-10-6-9-23-22(24)13-16-33-23/h3-13,16,33H,14-15,17-19H2,1-2H3,(H2,34,35,39)
InChIKeyQMJORRIFVJEPAG-UHFFFAOYSA-N
MW536.60 g/mol
LogP5.96
Rot. Bonds6

About 1-[[2-[4-(dimethylamino)-4-phenylpiperidin-1-yl]-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-(1H-indol-4-yl)urea

1-[[2-[4-(dimethylamino)-4-phenylpiperidin-1-yl]-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-(1H-indol-4-yl)urea (PubChem CID 71237056) has the molecular formula C29H31F3N6O and a molecular weight of 536.60 g/mol. Its IUPAC name is 1-[[2-[4-(dimethylamino)-4-phenylpiperidin-1-yl]-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-(1H-indol-4-yl)urea.

Molecular Properties

Compound Name1-[[2-[4-(dimethylamino)-4-phenylpiperidin-1-yl]-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-(1H-indol-4-yl)urea
PubChem CID71237056
Molecular FormulaC29H31F3N6O
Molecular Weight536.60 g/mol
Exact Mass536.25
IUPAC Name1-[[2-[4-(dimethylamino)-4-phenylpiperidin-1-yl]-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-(1H-indol-4-yl)urea
SMILESCN(C)C1(c2ccccc2)CCN(c2nc(C(F)(F)F)ccc2CNC(=O)Nc2cccc3[nH]ccc23)CC1
InChIInChI=1S/C29H31F3N6O/c1-37(2)28(21-7-4-3-5-8-21)14-17-38(18-15-28)26-20(11-12-25(36-26)29(30,31)32)19-34-27(39)35-24-10-6-9-23-22(24)13-16-33-23/h3-13,16,33H,14-15,17-19H2,1-2H3,(H2,34,35,39)
InChIKeyQMJORRIFVJEPAG-UHFFFAOYSA-N
XLogP5.96
TPSA76.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.60
LogP ≤ 55.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-[4-(dimethylamino)-4-phenylpiperidin-1-yl]-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-(1H-indol-4-yl)urea?
The IUPAC name of 1-[[2-[4-(dimethylamino)-4-phenylpiperidin-1-yl]-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-(1H-indol-4-yl)urea (CID 71237056) is 1-[[2-[4-(dimethylamino)-4-phenylpiperidin-1-yl]-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-(1H-indol-4-yl)urea.
What is the SMILES notation for 1-[[2-[4-(dimethylamino)-4-phenylpiperidin-1-yl]-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-(1H-indol-4-yl)urea?
The canonical SMILES for 1-[[2-[4-(dimethylamino)-4-phenylpiperidin-1-yl]-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-(1H-indol-4-yl)urea is CN(C)C1(c2ccccc2)CCN(c2nc(C(F)(F)F)ccc2CNC(=O)Nc2cccc3[nH]ccc23)CC1.
What is the InChIKey of 1-[[2-[4-(dimethylamino)-4-phenylpiperidin-1-yl]-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-(1H-indol-4-yl)urea?
The InChIKey is QMJORRIFVJEPAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3N6O/c1-37(2)28(21-7-4-3-5-8-21)14-17-38(18-15-28)26-20(11-12-25(36-26)29(30,31)32)19-34-27(39)35-24-10-6-9-23-22(24)13-16-33-23/h3-13,16,33H,14-15,17-19H2,1-2H3,(H2,34,35,39).
What are the key properties of 1-[[2-[4-(dimethylamino)-4-phenylpiperidin-1-yl]-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-(1H-indol-4-yl)urea?
1-[[2-[4-(dimethylamino)-4-phenylpiperidin-1-yl]-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-(1H-indol-4-yl)urea has a molecular weight of 536.60 g/mol, XLogP of 5.96, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[4-(dimethylamino)-4-phenylpiperidin-1-yl]-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-(1H-indol-4-yl)urea is sourced from PubChem (CID 71237056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).