1-(aziridin-1-yl)-1-[1-(pyridine-3-carbonyl)piperidin-4-yl]-3-[4-[3-(trifluoromethyl)phenyl]phenyl]urea

C27H26F3N5O2 — CID 162598799

IUPAC1-(aziridin-1-yl)-1-[1-(pyridine-3-carbonyl)piperidin-4-yl]-3-[4-[3-(trifluoromethyl)phenyl]phenyl]urea
SMILESO=C(c1cccnc1)N1CCC(N(C(=O)Nc2ccc(-c3cccc(C(F)(F)F)c3)cc2)N2CC2)CC1
InChIInChI=1S/C27H26F3N5O2/c28-27(29,30)22-5-1-3-20(17-22)19-6-8-23(9-7-19)32-26(37)35(34-15-16-34)24-10-13-33(14-11-24)25(36)21-4-2-12-31-18-21/h1-9,12,17-18,24H,10-11,13-16H2,(H,32,37)
InChIKeyXJWYLNHRENZGEH-UHFFFAOYSA-N
MW509.53 g/mol
LogP5.14
Rot. Bonds5

About 1-(aziridin-1-yl)-1-[1-(pyridine-3-carbonyl)piperidin-4-yl]-3-[4-[3-(trifluoromethyl)phenyl]phenyl]urea

1-(aziridin-1-yl)-1-[1-(pyridine-3-carbonyl)piperidin-4-yl]-3-[4-[3-(trifluoromethyl)phenyl]phenyl]urea (PubChem CID 162598799) has the molecular formula C27H26F3N5O2 and a molecular weight of 509.53 g/mol. Its IUPAC name is 1-(aziridin-1-yl)-1-[1-(pyridine-3-carbonyl)piperidin-4-yl]-3-[4-[3-(trifluoromethyl)phenyl]phenyl]urea.

Molecular Properties

Compound Name1-(aziridin-1-yl)-1-[1-(pyridine-3-carbonyl)piperidin-4-yl]-3-[4-[3-(trifluoromethyl)phenyl]phenyl]urea
PubChem CID162598799
Molecular FormulaC27H26F3N5O2
Molecular Weight509.53 g/mol
Exact Mass509.20
IUPAC Name1-(aziridin-1-yl)-1-[1-(pyridine-3-carbonyl)piperidin-4-yl]-3-[4-[3-(trifluoromethyl)phenyl]phenyl]urea
SMILESO=C(c1cccnc1)N1CCC(N(C(=O)Nc2ccc(-c3cccc(C(F)(F)F)c3)cc2)N2CC2)CC1
InChIInChI=1S/C27H26F3N5O2/c28-27(29,30)22-5-1-3-20(17-22)19-6-8-23(9-7-19)32-26(37)35(34-15-16-34)24-10-13-33(14-11-24)25(36)21-4-2-12-31-18-21/h1-9,12,17-18,24H,10-11,13-16H2,(H,32,37)
InChIKeyXJWYLNHRENZGEH-UHFFFAOYSA-N
XLogP5.14
TPSA68.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.53
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

1-[[1-(pyridine-3-carbonyl)piperidin-4-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 90521501
(4-fluoropiperidin-1-yl)-pyridin-3-ylmethanone
CID 150696190
N-(4-phenylphenyl)-1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxamide
CID 46599278
3-[4-(3,5-difluorophenyl)phenyl]-1-methyl-1-[1-(5-methylpyridine-3-carbonyl)piperidin-4-yl]urea
CID 20782384
1-[1-(5-bromopyridine-3-carbonyl)piperidin-4-yl]-3-[4-(3,5-difluorophenyl)phenyl]-1-methylurea
CID 20782205
(4-pyrimidin-2-ylpiperazin-1-yl)-[4-[3-(trifluoromethyl)phenyl]phenyl]methanone
CID 15950720
pyrrolidin-1-yl-[5-[3-(trifluoromethyl)anilino]-3-pyridinyl]methanone
CID 109225633
N-[4-methyl-3-[1-(pyridine-3-carbonyl)piperidin-4-yl]oxyphenyl]-6-(trifluoromethyl)pyridine-2-carboxamide
CID 127044443
N-(4-methoxyphenyl)-1-(pyridine-3-carbonyl)piperidine-4-carboxamide
CID 113007512
N-(4-piperidin-1-ylphenyl)-1-(pyridine-3-carbonyl)piperidine-4-carboxamide
CID 37070969
pyridin-3-yl-[(3R)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]methanone
CID 97158981
N-(4-methylphenyl)-1-[1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl]piperidine-4-carboxamide
CID 42693352

Frequently Asked Questions

What is the IUPAC name of 1-(aziridin-1-yl)-1-[1-(pyridine-3-carbonyl)piperidin-4-yl]-3-[4-[3-(trifluoromethyl)phenyl]phenyl]urea?
The IUPAC name of 1-(aziridin-1-yl)-1-[1-(pyridine-3-carbonyl)piperidin-4-yl]-3-[4-[3-(trifluoromethyl)phenyl]phenyl]urea (CID 162598799) is 1-(aziridin-1-yl)-1-[1-(pyridine-3-carbonyl)piperidin-4-yl]-3-[4-[3-(trifluoromethyl)phenyl]phenyl]urea.
What is the SMILES notation for 1-(aziridin-1-yl)-1-[1-(pyridine-3-carbonyl)piperidin-4-yl]-3-[4-[3-(trifluoromethyl)phenyl]phenyl]urea?
The canonical SMILES for 1-(aziridin-1-yl)-1-[1-(pyridine-3-carbonyl)piperidin-4-yl]-3-[4-[3-(trifluoromethyl)phenyl]phenyl]urea is O=C(c1cccnc1)N1CCC(N(C(=O)Nc2ccc(-c3cccc(C(F)(F)F)c3)cc2)N2CC2)CC1.
What is the InChIKey of 1-(aziridin-1-yl)-1-[1-(pyridine-3-carbonyl)piperidin-4-yl]-3-[4-[3-(trifluoromethyl)phenyl]phenyl]urea?
The InChIKey is XJWYLNHRENZGEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N5O2/c28-27(29,30)22-5-1-3-20(17-22)19-6-8-23(9-7-19)32-26(37)35(34-15-16-34)24-10-13-33(14-11-24)25(36)21-4-2-12-31-18-21/h1-9,12,17-18,24H,10-11,13-16H2,(H,32,37).
What are the key properties of 1-(aziridin-1-yl)-1-[1-(pyridine-3-carbonyl)piperidin-4-yl]-3-[4-[3-(trifluoromethyl)phenyl]phenyl]urea?
1-(aziridin-1-yl)-1-[1-(pyridine-3-carbonyl)piperidin-4-yl]-3-[4-[3-(trifluoromethyl)phenyl]phenyl]urea has a molecular weight of 509.53 g/mol, XLogP of 5.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(aziridin-1-yl)-1-[1-(pyridine-3-carbonyl)piperidin-4-yl]-3-[4-[3-(trifluoromethyl)phenyl]phenyl]urea is sourced from PubChem (CID 162598799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).