3-[2-(1-benzylpiperidin-4-yl)ethyl]-1-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]-1-methylurea

C26H33ClF3N5O — CID 129105208

IUPAC3-[2-(1-benzylpiperidin-4-yl)ethyl]-1-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]-1-methylurea
SMILESCN(C(=O)NCCC1CCN(Cc2ccccc2)CC1)C1CCN(c2ncc(C(F)(F)F)cc2Cl)C1
InChIInChI=1S/C26H33ClF3N5O/c1-33(22-10-14-35(18-22)24-23(27)15-21(16-32-24)26(28,29)30)25(36)31-11-7-19-8-12-34(13-9-19)17-20-5-3-2-4-6-20/h2-6,15-16,19,22H,7-14,17-18H2,1H3,(H,31,36)
InChIKeyFVRFEFJMCJGPCN-UHFFFAOYSA-N
MW524.03 g/mol
LogP5.28
Rot. Bonds7

About 3-[2-(1-benzylpiperidin-4-yl)ethyl]-1-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]-1-methylurea

3-[2-(1-benzylpiperidin-4-yl)ethyl]-1-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]-1-methylurea (PubChem CID 129105208) has the molecular formula C26H33ClF3N5O and a molecular weight of 524.03 g/mol. Its IUPAC name is 3-[2-(1-benzylpiperidin-4-yl)ethyl]-1-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]-1-methylurea.

Molecular Properties

Compound Name3-[2-(1-benzylpiperidin-4-yl)ethyl]-1-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]-1-methylurea
PubChem CID129105208
Molecular FormulaC26H33ClF3N5O
Molecular Weight524.03 g/mol
Exact Mass523.23
IUPAC Name3-[2-(1-benzylpiperidin-4-yl)ethyl]-1-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]-1-methylurea
SMILESCN(C(=O)NCCC1CCN(Cc2ccccc2)CC1)C1CCN(c2ncc(C(F)(F)F)cc2Cl)C1
InChIInChI=1S/C26H33ClF3N5O/c1-33(22-10-14-35(18-22)24-23(27)15-21(16-32-24)26(28,29)30)25(36)31-11-7-19-8-12-34(13-9-19)17-20-5-3-2-4-6-20/h2-6,15-16,19,22H,7-14,17-18H2,1H3,(H,31,36)
InChIKeyFVRFEFJMCJGPCN-UHFFFAOYSA-N
XLogP5.28
TPSA51.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.03
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-benzylpiperidin-4-yl)ethyl]-1-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]-1-methylurea?
The IUPAC name of 3-[2-(1-benzylpiperidin-4-yl)ethyl]-1-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]-1-methylurea (CID 129105208) is 3-[2-(1-benzylpiperidin-4-yl)ethyl]-1-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]-1-methylurea.
What is the SMILES notation for 3-[2-(1-benzylpiperidin-4-yl)ethyl]-1-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]-1-methylurea?
The canonical SMILES for 3-[2-(1-benzylpiperidin-4-yl)ethyl]-1-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]-1-methylurea is CN(C(=O)NCCC1CCN(Cc2ccccc2)CC1)C1CCN(c2ncc(C(F)(F)F)cc2Cl)C1.
What is the InChIKey of 3-[2-(1-benzylpiperidin-4-yl)ethyl]-1-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]-1-methylurea?
The InChIKey is FVRFEFJMCJGPCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33ClF3N5O/c1-33(22-10-14-35(18-22)24-23(27)15-21(16-32-24)26(28,29)30)25(36)31-11-7-19-8-12-34(13-9-19)17-20-5-3-2-4-6-20/h2-6,15-16,19,22H,7-14,17-18H2,1H3,(H,31,36).
What are the key properties of 3-[2-(1-benzylpiperidin-4-yl)ethyl]-1-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]-1-methylurea?
3-[2-(1-benzylpiperidin-4-yl)ethyl]-1-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]-1-methylurea has a molecular weight of 524.03 g/mol, XLogP of 5.28, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-benzylpiperidin-4-yl)ethyl]-1-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]-1-methylurea is sourced from PubChem (CID 129105208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).