1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-(4-methylpiperidine-1-carbonyl)-4-piperidin-1-ylphenyl]urea

C27H30F6N4O2 — CID 5205098

IUPAC1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-(4-methylpiperidine-1-carbonyl)-4-piperidin-1-ylphenyl]urea
SMILESCC1CCN(C(=O)c2cc(NC(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)ccc2N2CCCCC2)CC1
InChIInChI=1S/C27H30F6N4O2/c1-17-7-11-37(12-8-17)24(38)22-16-20(5-6-23(22)36-9-3-2-4-10-36)34-25(39)35-21-14-18(26(28,29)30)13-19(15-21)27(31,32)33/h5-6,13-17H,2-4,7-12H2,1H3,(H2,34,35,39)
InChIKeyYWZIMQAAVBPNER-UHFFFAOYSA-N
MW556.55 g/mol
LogP7.23
Rot. Bonds4

About 1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-(4-methylpiperidine-1-carbonyl)-4-piperidin-1-ylphenyl]urea

1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-(4-methylpiperidine-1-carbonyl)-4-piperidin-1-ylphenyl]urea (PubChem CID 5205098) has the molecular formula C27H30F6N4O2 and a molecular weight of 556.55 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-(4-methylpiperidine-1-carbonyl)-4-piperidin-1-ylphenyl]urea.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-(4-methylpiperidine-1-carbonyl)-4-piperidin-1-ylphenyl]urea
PubChem CID5205098
Molecular FormulaC27H30F6N4O2
Molecular Weight556.55 g/mol
Exact Mass556.23
IUPAC Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-(4-methylpiperidine-1-carbonyl)-4-piperidin-1-ylphenyl]urea
SMILESCC1CCN(C(=O)c2cc(NC(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)ccc2N2CCCCC2)CC1
InChIInChI=1S/C27H30F6N4O2/c1-17-7-11-37(12-8-17)24(38)22-16-20(5-6-23(22)36-9-3-2-4-10-36)34-25(39)35-21-14-18(26(28,29)30)13-19(15-21)27(31,32)33/h5-6,13-17H,2-4,7-12H2,1H3,(H2,34,35,39)
InChIKeyYWZIMQAAVBPNER-UHFFFAOYSA-N
XLogP7.23
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.55
LogP ≤ 57.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

1-[3-(piperidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 1064185
1-[4-piperidin-1-yl-3-(pyrrolidine-1-carbonyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 1065174
1-[3-(pyrrolidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 42660816
1-[3-(pyrrolidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 1065396
1-tert-butyl-3-[4-(4-methylpiperidin-1-yl)-3-(piperidine-1-carbonyl)phenyl]urea
CID 42751588
1-(3-fluorophenyl)-3-[4-(4-methylpiperidin-1-yl)-3-(pyrrolidine-1-carbonyl)phenyl]urea
CID 1054408
N-[3-(4-methylpiperidine-1-carbonyl)-4-piperidin-1-ylphenyl]benzamide
CID 1066165
1-ethyl-3-[4-(4-methylpiperidin-1-yl)-3-(pyrrolidine-1-carbonyl)phenyl]urea
CID 1054400
1-(2,6-dichlorophenyl)-3-[4-(4-methylpiperidin-1-yl)-3-(pyrrolidine-1-carbonyl)phenyl]urea
CID 1054434
5-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-N-(3-methoxypropyl)-2-piperidin-1-ylbenzamide
CID 42661850
1,1-dimethyl-3-[4-(4-methylpiperidin-1-yl)-3-(pyrrolidine-1-carbonyl)phenyl]urea
CID 1054086
N-[3-(4-methylpiperidine-1-carbonyl)-4-piperidin-1-ylphenyl]-2-phenylsulfanylacetamide
CID 1066202

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-(4-methylpiperidine-1-carbonyl)-4-piperidin-1-ylphenyl]urea?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-(4-methylpiperidine-1-carbonyl)-4-piperidin-1-ylphenyl]urea (CID 5205098) is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-(4-methylpiperidine-1-carbonyl)-4-piperidin-1-ylphenyl]urea.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-(4-methylpiperidine-1-carbonyl)-4-piperidin-1-ylphenyl]urea?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-(4-methylpiperidine-1-carbonyl)-4-piperidin-1-ylphenyl]urea is CC1CCN(C(=O)c2cc(NC(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)ccc2N2CCCCC2)CC1.
What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-(4-methylpiperidine-1-carbonyl)-4-piperidin-1-ylphenyl]urea?
The InChIKey is YWZIMQAAVBPNER-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F6N4O2/c1-17-7-11-37(12-8-17)24(38)22-16-20(5-6-23(22)36-9-3-2-4-10-36)34-25(39)35-21-14-18(26(28,29)30)13-19(15-21)27(31,32)33/h5-6,13-17H,2-4,7-12H2,1H3,(H2,34,35,39).
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-(4-methylpiperidine-1-carbonyl)-4-piperidin-1-ylphenyl]urea?
1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-(4-methylpiperidine-1-carbonyl)-4-piperidin-1-ylphenyl]urea has a molecular weight of 556.55 g/mol, XLogP of 7.23, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-(4-methylpiperidine-1-carbonyl)-4-piperidin-1-ylphenyl]urea is sourced from PubChem (CID 5205098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).