1-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea

C16H26F3N5O — CID 78891471

IUPAC1-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea
SMILESCc1nn(C)c(C)c1CCNC(=O)NCC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C16H26F3N5O/c1-11-14(12(2)23(3)22-11)4-6-20-15(25)21-8-13-5-7-24(9-13)10-16(17,18)19/h13H,4-10H2,1-3H3,(H2,20,21,25)
InChIKeyOMGPTIBBSGDACA-UHFFFAOYSA-N
MW361.41 g/mol
LogP1.76
Rot. Bonds6

About 1-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea

1-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea (PubChem CID 78891471) has the molecular formula C16H26F3N5O and a molecular weight of 361.41 g/mol. Its IUPAC name is 1-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea.

Molecular Properties

Compound Name1-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea
PubChem CID78891471
Molecular FormulaC16H26F3N5O
Molecular Weight361.41 g/mol
Exact Mass361.21
IUPAC Name1-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea
SMILESCc1nn(C)c(C)c1CCNC(=O)NCC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C16H26F3N5O/c1-11-14(12(2)23(3)22-11)4-6-20-15(25)21-8-13-5-7-24(9-13)10-16(17,18)19/h13H,4-10H2,1-3H3,(H2,20,21,25)
InChIKeyOMGPTIBBSGDACA-UHFFFAOYSA-N
XLogP1.76
TPSA62.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.41
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea?
The IUPAC name of 1-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea (CID 78891471) is 1-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea.
What is the SMILES notation for 1-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea?
The canonical SMILES for 1-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea is Cc1nn(C)c(C)c1CCNC(=O)NCC1CCN(CC(F)(F)F)C1.
What is the InChIKey of 1-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea?
The InChIKey is OMGPTIBBSGDACA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26F3N5O/c1-11-14(12(2)23(3)22-11)4-6-20-15(25)21-8-13-5-7-24(9-13)10-16(17,18)19/h13H,4-10H2,1-3H3,(H2,20,21,25).
What are the key properties of 1-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea?
1-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea has a molecular weight of 361.41 g/mol, XLogP of 1.76, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea is sourced from PubChem (CID 78891471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).