1-[1-(1H-pyrrole-3-carbonyl)piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea

C18H19F3N4O3 — CID 118409069

IUPAC1-[1-(1H-pyrrole-3-carbonyl)piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)NC1CCN(C(=O)c2cc[nH]c2)CC1
InChIInChI=1S/C18H19F3N4O3/c19-18(20,21)28-15-3-1-13(2-4-15)23-17(27)24-14-6-9-25(10-7-14)16(26)12-5-8-22-11-12/h1-5,8,11,14,22H,6-7,9-10H2,(H2,23,24,27)
InChIKeyZVNVTNQZTVZTHC-UHFFFAOYSA-N
MW396.37 g/mol
LogP3.34
Rot. Bonds4

About 1-[1-(1H-pyrrole-3-carbonyl)piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea

1-[1-(1H-pyrrole-3-carbonyl)piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea (PubChem CID 118409069) has the molecular formula C18H19F3N4O3 and a molecular weight of 396.37 g/mol. Its IUPAC name is 1-[1-(1H-pyrrole-3-carbonyl)piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-[1-(1H-pyrrole-3-carbonyl)piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea
PubChem CID118409069
Molecular FormulaC18H19F3N4O3
Molecular Weight396.37 g/mol
Exact Mass396.14
IUPAC Name1-[1-(1H-pyrrole-3-carbonyl)piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)NC1CCN(C(=O)c2cc[nH]c2)CC1
InChIInChI=1S/C18H19F3N4O3/c19-18(20,21)28-15-3-1-13(2-4-15)23-17(27)24-14-6-9-25(10-7-14)16(26)12-5-8-22-11-12/h1-5,8,11,14,22H,6-7,9-10H2,(H2,23,24,27)
InChIKeyZVNVTNQZTVZTHC-UHFFFAOYSA-N
XLogP3.34
TPSA86.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.37
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(1H-pyrrole-3-carbonyl)piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1-[1-(1H-pyrrole-3-carbonyl)piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea (CID 118409069) is 1-[1-(1H-pyrrole-3-carbonyl)piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-[1-(1H-pyrrole-3-carbonyl)piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-[1-(1H-pyrrole-3-carbonyl)piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea is O=C(Nc1ccc(OC(F)(F)F)cc1)NC1CCN(C(=O)c2cc[nH]c2)CC1.
What is the InChIKey of 1-[1-(1H-pyrrole-3-carbonyl)piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea?
The InChIKey is ZVNVTNQZTVZTHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N4O3/c19-18(20,21)28-15-3-1-13(2-4-15)23-17(27)24-14-6-9-25(10-7-14)16(26)12-5-8-22-11-12/h1-5,8,11,14,22H,6-7,9-10H2,(H2,23,24,27).
What are the key properties of 1-[1-(1H-pyrrole-3-carbonyl)piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea?
1-[1-(1H-pyrrole-3-carbonyl)piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea has a molecular weight of 396.37 g/mol, XLogP of 3.34, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1H-pyrrole-3-carbonyl)piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 118409069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).