1-[4-[1-(2,2-dimethylpropyl)piperidin-4-yl]phenyl]-3-[2-[7-hydroxy-3,3-dimethyl-4-(trifluoromethyl)-2H-indol-1-yl]phenyl]urea

C34H41F3N4O2 — CID 73052026

IUPAC1-[4-[1-(2,2-dimethylpropyl)piperidin-4-yl]phenyl]-3-[2-[7-hydroxy-3,3-dimethyl-4-(trifluoromethyl)-2H-indol-1-yl]phenyl]urea
SMILESCC(C)(C)CN1CCC(c2ccc(NC(=O)Nc3ccccc3N3CC(C)(C)c4c(C(F)(F)F)ccc(O)c43)cc2)CC1
InChIInChI=1S/C34H41F3N4O2/c1-32(2,3)20-40-18-16-23(17-19-40)22-10-12-24(13-11-22)38-31(43)39-26-8-6-7-9-27(26)41-21-33(4,5)29-25(34(35,36)37)14-15-28(42)30(29)41/h6-15,23,42H,16-21H2,1-5H3,(H2,38,39,43)
InChIKeyPAXQDCDDGMUGNQ-UHFFFAOYSA-N
MW594.72 g/mol
LogP8.71
Rot. Bonds5

About 1-[4-[1-(2,2-dimethylpropyl)piperidin-4-yl]phenyl]-3-[2-[7-hydroxy-3,3-dimethyl-4-(trifluoromethyl)-2H-indol-1-yl]phenyl]urea

1-[4-[1-(2,2-dimethylpropyl)piperidin-4-yl]phenyl]-3-[2-[7-hydroxy-3,3-dimethyl-4-(trifluoromethyl)-2H-indol-1-yl]phenyl]urea (PubChem CID 73052026) has the molecular formula C34H41F3N4O2 and a molecular weight of 594.72 g/mol. Its IUPAC name is 1-[4-[1-(2,2-dimethylpropyl)piperidin-4-yl]phenyl]-3-[2-[7-hydroxy-3,3-dimethyl-4-(trifluoromethyl)-2H-indol-1-yl]phenyl]urea.

Molecular Properties

Compound Name1-[4-[1-(2,2-dimethylpropyl)piperidin-4-yl]phenyl]-3-[2-[7-hydroxy-3,3-dimethyl-4-(trifluoromethyl)-2H-indol-1-yl]phenyl]urea
PubChem CID73052026
Molecular FormulaC34H41F3N4O2
Molecular Weight594.72 g/mol
Exact Mass594.32
IUPAC Name1-[4-[1-(2,2-dimethylpropyl)piperidin-4-yl]phenyl]-3-[2-[7-hydroxy-3,3-dimethyl-4-(trifluoromethyl)-2H-indol-1-yl]phenyl]urea
SMILESCC(C)(C)CN1CCC(c2ccc(NC(=O)Nc3ccccc3N3CC(C)(C)c4c(C(F)(F)F)ccc(O)c43)cc2)CC1
InChIInChI=1S/C34H41F3N4O2/c1-32(2,3)20-40-18-16-23(17-19-40)22-10-12-24(13-11-22)38-31(43)39-26-8-6-7-9-27(26)41-21-33(4,5)29-25(34(35,36)37)14-15-28(42)30(29)41/h6-15,23,42H,16-21H2,1-5H3,(H2,38,39,43)
InChIKeyPAXQDCDDGMUGNQ-UHFFFAOYSA-N
XLogP8.71
TPSA67.84 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.72
LogP ≤ 58.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-(2,2-dimethylpropyl)piperidin-4-yl]phenyl]-3-[2-[7-hydroxy-3,3-dimethyl-4-(trifluoromethyl)-2H-indol-1-yl]phenyl]urea?
The IUPAC name of 1-[4-[1-(2,2-dimethylpropyl)piperidin-4-yl]phenyl]-3-[2-[7-hydroxy-3,3-dimethyl-4-(trifluoromethyl)-2H-indol-1-yl]phenyl]urea (CID 73052026) is 1-[4-[1-(2,2-dimethylpropyl)piperidin-4-yl]phenyl]-3-[2-[7-hydroxy-3,3-dimethyl-4-(trifluoromethyl)-2H-indol-1-yl]phenyl]urea.
What is the SMILES notation for 1-[4-[1-(2,2-dimethylpropyl)piperidin-4-yl]phenyl]-3-[2-[7-hydroxy-3,3-dimethyl-4-(trifluoromethyl)-2H-indol-1-yl]phenyl]urea?
The canonical SMILES for 1-[4-[1-(2,2-dimethylpropyl)piperidin-4-yl]phenyl]-3-[2-[7-hydroxy-3,3-dimethyl-4-(trifluoromethyl)-2H-indol-1-yl]phenyl]urea is CC(C)(C)CN1CCC(c2ccc(NC(=O)Nc3ccccc3N3CC(C)(C)c4c(C(F)(F)F)ccc(O)c43)cc2)CC1.
What is the InChIKey of 1-[4-[1-(2,2-dimethylpropyl)piperidin-4-yl]phenyl]-3-[2-[7-hydroxy-3,3-dimethyl-4-(trifluoromethyl)-2H-indol-1-yl]phenyl]urea?
The InChIKey is PAXQDCDDGMUGNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41F3N4O2/c1-32(2,3)20-40-18-16-23(17-19-40)22-10-12-24(13-11-22)38-31(43)39-26-8-6-7-9-27(26)41-21-33(4,5)29-25(34(35,36)37)14-15-28(42)30(29)41/h6-15,23,42H,16-21H2,1-5H3,(H2,38,39,43).
What are the key properties of 1-[4-[1-(2,2-dimethylpropyl)piperidin-4-yl]phenyl]-3-[2-[7-hydroxy-3,3-dimethyl-4-(trifluoromethyl)-2H-indol-1-yl]phenyl]urea?
1-[4-[1-(2,2-dimethylpropyl)piperidin-4-yl]phenyl]-3-[2-[7-hydroxy-3,3-dimethyl-4-(trifluoromethyl)-2H-indol-1-yl]phenyl]urea has a molecular weight of 594.72 g/mol, XLogP of 8.71, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-(2,2-dimethylpropyl)piperidin-4-yl]phenyl]-3-[2-[7-hydroxy-3,3-dimethyl-4-(trifluoromethyl)-2H-indol-1-yl]phenyl]urea is sourced from PubChem (CID 73052026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).