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

C18H19F3N4O2 — CID 118409075

IUPAC1-[1-(1H-pyrrole-3-carbonyl)piperidin-4-yl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)NC1CCN(C(=O)c2cc[nH]c2)CC1
InChIInChI=1S/C18H19F3N4O2/c19-18(20,21)13-1-3-14(4-2-13)23-17(27)24-15-6-9-25(10-7-15)16(26)12-5-8-22-11-12/h1-5,8,11,15,22H,6-7,9-10H2,(H2,23,24,27)
InChIKeyGKESASBPGZTTKO-UHFFFAOYSA-N
MW380.37 g/mol
LogP3.46
Rot. Bonds3

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

1-[1-(1H-pyrrole-3-carbonyl)piperidin-4-yl]-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 118409075) has the molecular formula C18H19F3N4O2 and a molecular weight of 380.37 g/mol. Its IUPAC name is 1-[1-(1H-pyrrole-3-carbonyl)piperidin-4-yl]-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[1-(1H-pyrrole-3-carbonyl)piperidin-4-yl]-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID118409075
Molecular FormulaC18H19F3N4O2
Molecular Weight380.37 g/mol
Exact Mass380.15
IUPAC Name1-[1-(1H-pyrrole-3-carbonyl)piperidin-4-yl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)NC1CCN(C(=O)c2cc[nH]c2)CC1
InChIInChI=1S/C18H19F3N4O2/c19-18(20,21)13-1-3-14(4-2-13)23-17(27)24-15-6-9-25(10-7-15)16(26)12-5-8-22-11-12/h1-5,8,11,15,22H,6-7,9-10H2,(H2,23,24,27)
InChIKeyGKESASBPGZTTKO-UHFFFAOYSA-N
XLogP3.46
TPSA77.23 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.37
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(1H-pyrrole-3-carbonyl)piperidin-4-yl]-3-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[1-(1H-pyrrole-3-carbonyl)piperidin-4-yl]-3-[4-(trifluoromethyl)phenyl]urea (CID 118409075) is 1-[1-(1H-pyrrole-3-carbonyl)piperidin-4-yl]-3-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[1-(1H-pyrrole-3-carbonyl)piperidin-4-yl]-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[1-(1H-pyrrole-3-carbonyl)piperidin-4-yl]-3-[4-(trifluoromethyl)phenyl]urea is O=C(Nc1ccc(C(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-(trifluoromethyl)phenyl]urea?
The InChIKey is GKESASBPGZTTKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N4O2/c19-18(20,21)13-1-3-14(4-2-13)23-17(27)24-15-6-9-25(10-7-15)16(26)12-5-8-22-11-12/h1-5,8,11,15,22H,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-(trifluoromethyl)phenyl]urea?
1-[1-(1H-pyrrole-3-carbonyl)piperidin-4-yl]-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 380.37 g/mol, XLogP of 3.46, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1H-pyrrole-3-carbonyl)piperidin-4-yl]-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 118409075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).