1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]urea

C21H32F3N5O2 — CID 55747812

IUPAC1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]urea
SMILESCC1CN(CCCNC(=O)NC2CCN(c3ccc(C(F)(F)F)cn3)CC2)CC(C)O1
InChIInChI=1S/C21H32F3N5O2/c1-15-13-28(14-16(2)31-15)9-3-8-25-20(30)27-18-6-10-29(11-7-18)19-5-4-17(12-26-19)21(22,23)24/h4-5,12,15-16,18H,3,6-11,13-14H2,1-2H3,(H2,25,27,30)
InChIKeyWZFCTWAQQCHCFW-UHFFFAOYSA-N
MW443.51 g/mol
LogP2.87
Rot. Bonds6

About 1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]urea

1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]urea (PubChem CID 55747812) has the molecular formula C21H32F3N5O2 and a molecular weight of 443.51 g/mol. Its IUPAC name is 1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]urea.

Molecular Properties

Compound Name1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]urea
PubChem CID55747812
Molecular FormulaC21H32F3N5O2
Molecular Weight443.51 g/mol
Exact Mass443.25
IUPAC Name1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]urea
SMILESCC1CN(CCCNC(=O)NC2CCN(c3ccc(C(F)(F)F)cn3)CC2)CC(C)O1
InChIInChI=1S/C21H32F3N5O2/c1-15-13-28(14-16(2)31-15)9-3-8-25-20(30)27-18-6-10-29(11-7-18)19-5-4-17(12-26-19)21(22,23)24/h4-5,12,15-16,18H,3,6-11,13-14H2,1-2H3,(H2,25,27,30)
InChIKeyWZFCTWAQQCHCFW-UHFFFAOYSA-N
XLogP2.87
TPSA69.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.51
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2,6-dimethylmorpholin-4-yl)-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methanone
CID 17447797
4-(trifluoromethyl)-N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]benzamide
CID 46475049
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[3-(2,6-dimethylmorpholin-4-yl)propyl]piperidine-4-carboxamide
CID 17479017
tert-butyl N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]carbamate
CID 86625881
4-(4-phenylpiperazin-1-yl)-N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]butanamide
CID 58577214
3-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]carbamoyl]benzoic acid
CID 120549268
2-(4-tert-butylphenoxy)-N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]acetamide
CID 55708412
5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]-N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]pyrazole-4-carboxamide
CID 55708564
2,2-dimethyl-N-[(3R)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]propanamide
CID 124760927
ethyl N-[2-oxo-2-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]amino]ethyl]carbamate
CID 47070407
4-methyl-N-[1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]benzamide
CID 121142844
1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]urea
CID 55738527

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]urea?
The IUPAC name of 1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]urea (CID 55747812) is 1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]urea.
What is the SMILES notation for 1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]urea?
The canonical SMILES for 1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]urea is CC1CN(CCCNC(=O)NC2CCN(c3ccc(C(F)(F)F)cn3)CC2)CC(C)O1.
What is the InChIKey of 1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]urea?
The InChIKey is WZFCTWAQQCHCFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32F3N5O2/c1-15-13-28(14-16(2)31-15)9-3-8-25-20(30)27-18-6-10-29(11-7-18)19-5-4-17(12-26-19)21(22,23)24/h4-5,12,15-16,18H,3,6-11,13-14H2,1-2H3,(H2,25,27,30).
What are the key properties of 1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]urea?
1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]urea has a molecular weight of 443.51 g/mol, XLogP of 2.87, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]urea is sourced from PubChem (CID 55747812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).