1-[(4-chloro-2-fluorophenyl)methyl]-1-piperidin-4-yl-3-[(4-propan-2-yloxyphenyl)methyl]urea;2,2,2-trifluoroacetic acid

C25H30ClF4N3O4 — CID 162323862

IUPAC1-[(4-chloro-2-fluorophenyl)methyl]-1-piperidin-4-yl-3-[(4-propan-2-yloxyphenyl)methyl]urea;2,2,2-trifluoroacetic acid
SMILESCC(C)Oc1ccc(CNC(=O)N(Cc2ccc(Cl)cc2F)C2CCNCC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H29ClFN3O2.C2HF3O2/c1-16(2)30-21-7-3-17(4-8-21)14-27-23(29)28(20-9-11-26-12-10-20)15-18-5-6-19(24)13-22(18)25;3-2(4,5)1(6)7/h3-8,13,16,20,26H,9-12,14-15H2,1-2H3,(H,27,29);(H,6,7)
InChIKeyGHKUNWLSOJJABM-UHFFFAOYSA-N
MW547.98 g/mol
LogP5.36
Rot. Bonds7

About 1-[(4-chloro-2-fluorophenyl)methyl]-1-piperidin-4-yl-3-[(4-propan-2-yloxyphenyl)methyl]urea;2,2,2-trifluoroacetic acid

1-[(4-chloro-2-fluorophenyl)methyl]-1-piperidin-4-yl-3-[(4-propan-2-yloxyphenyl)methyl]urea;2,2,2-trifluoroacetic acid (PubChem CID 162323862) has the molecular formula C25H30ClF4N3O4 and a molecular weight of 547.98 g/mol. Its IUPAC name is 1-[(4-chloro-2-fluorophenyl)methyl]-1-piperidin-4-yl-3-[(4-propan-2-yloxyphenyl)methyl]urea;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[(4-chloro-2-fluorophenyl)methyl]-1-piperidin-4-yl-3-[(4-propan-2-yloxyphenyl)methyl]urea;2,2,2-trifluoroacetic acid
PubChem CID162323862
Molecular FormulaC25H30ClF4N3O4
Molecular Weight547.98 g/mol
Exact Mass547.19
IUPAC Name1-[(4-chloro-2-fluorophenyl)methyl]-1-piperidin-4-yl-3-[(4-propan-2-yloxyphenyl)methyl]urea;2,2,2-trifluoroacetic acid
SMILESCC(C)Oc1ccc(CNC(=O)N(Cc2ccc(Cl)cc2F)C2CCNCC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H29ClFN3O2.C2HF3O2/c1-16(2)30-21-7-3-17(4-8-21)14-27-23(29)28(20-9-11-26-12-10-20)15-18-5-6-19(24)13-22(18)25;3-2(4,5)1(6)7/h3-8,13,16,20,26H,9-12,14-15H2,1-2H3,(H,27,29);(H,6,7)
InChIKeyGHKUNWLSOJJABM-UHFFFAOYSA-N
XLogP5.36
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.98
LogP ≤ 55.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-piperidin-4-yl-3-[(4-propan-2-yloxyphenyl)methyl]-1-[(2,3,4-trifluorophenyl)methyl]urea;2,2,2-trifluoroacetic acid
CID 162318410
1-[(2-fluoro-4-nitrophenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[(4-propan-2-yloxyphenyl)methyl]urea;2,2,2-trifluoroacetic acid
CID 162312034
1-[(5-fluoro-2-methoxy-4-methylphenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[(4-propan-2-yloxyphenyl)methyl]urea
CID 163916221
1-[(4-fluoro-2-hydroxyphenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[[4-(2-methylpropoxy)phenyl]methyl]urea;2,2,2-trifluoroacetic acid
CID 162306396
N-[(4-propan-2-yloxyphenyl)methyl]piperidine-4-carboxamide;hydrochloride
CID 119280596
1-[(4-fluorophenyl)methyl]-3-[(4-hydroxyphenyl)methyl]-1-piperidin-4-ylurea
CID 68759202
methyl 3-[4-[[[(4-fluorophenyl)methyl-piperidin-4-ylcarbamoyl]amino]methyl]phenoxy]-2-methylpropanoate
CID 46935344
N-[(2,4-dichlorophenyl)methyl]-2-(4-methoxyphenyl)-N-piperidin-4-ylacetamide
CID 10223070
1-[(2-fluoro-4-methylphenyl)methyl]-3-methyl-1-piperidin-4-ylurea
CID 142534766
CID 174067264
CID 174067264
N-[(2,4-dichlorophenyl)methyl]-2-methyl-N-piperidin-4-ylpropanamide
CID 11602353
1-[(4-fluorophenyl)methyl]-3-[[3-hydroxy-4-(2-methylpropoxy)phenyl]methyl]-1-piperidin-4-ylurea
CID 155804667

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-2-fluorophenyl)methyl]-1-piperidin-4-yl-3-[(4-propan-2-yloxyphenyl)methyl]urea;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[(4-chloro-2-fluorophenyl)methyl]-1-piperidin-4-yl-3-[(4-propan-2-yloxyphenyl)methyl]urea;2,2,2-trifluoroacetic acid (CID 162323862) is 1-[(4-chloro-2-fluorophenyl)methyl]-1-piperidin-4-yl-3-[(4-propan-2-yloxyphenyl)methyl]urea;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[(4-chloro-2-fluorophenyl)methyl]-1-piperidin-4-yl-3-[(4-propan-2-yloxyphenyl)methyl]urea;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[(4-chloro-2-fluorophenyl)methyl]-1-piperidin-4-yl-3-[(4-propan-2-yloxyphenyl)methyl]urea;2,2,2-trifluoroacetic acid is CC(C)Oc1ccc(CNC(=O)N(Cc2ccc(Cl)cc2F)C2CCNCC2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[(4-chloro-2-fluorophenyl)methyl]-1-piperidin-4-yl-3-[(4-propan-2-yloxyphenyl)methyl]urea;2,2,2-trifluoroacetic acid?
The InChIKey is GHKUNWLSOJJABM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClFN3O2.C2HF3O2/c1-16(2)30-21-7-3-17(4-8-21)14-27-23(29)28(20-9-11-26-12-10-20)15-18-5-6-19(24)13-22(18)25;3-2(4,5)1(6)7/h3-8,13,16,20,26H,9-12,14-15H2,1-2H3,(H,27,29);(H,6,7).
What are the key properties of 1-[(4-chloro-2-fluorophenyl)methyl]-1-piperidin-4-yl-3-[(4-propan-2-yloxyphenyl)methyl]urea;2,2,2-trifluoroacetic acid?
1-[(4-chloro-2-fluorophenyl)methyl]-1-piperidin-4-yl-3-[(4-propan-2-yloxyphenyl)methyl]urea;2,2,2-trifluoroacetic acid has a molecular weight of 547.98 g/mol, XLogP of 5.36, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloro-2-fluorophenyl)methyl]-1-piperidin-4-yl-3-[(4-propan-2-yloxyphenyl)methyl]urea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 162323862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).