4-[4-[[4-[N-[(4-fluorophenyl)carbamoyl]anilino]piperidin-1-yl]methyl]phenoxy]benzoic acid;hydrochloride

C32H31ClFN3O4 — CID 66814646

IUPAC4-[4-[[4-[N-[(4-fluorophenyl)carbamoyl]anilino]piperidin-1-yl]methyl]phenoxy]benzoic acid;hydrochloride
SMILESCl.O=C(O)c1ccc(Oc2ccc(CN3CCC(N(C(=O)Nc4ccc(F)cc4)c4ccccc4)CC3)cc2)cc1
InChIInChI=1S/C32H30FN3O4.ClH/c33-25-10-12-26(13-11-25)34-32(39)36(27-4-2-1-3-5-27)28-18-20-35(21-19-28)22-23-6-14-29(15-7-23)40-30-16-8-24(9-17-30)31(37)38;/h1-17,28H,18-22H2,(H,34,39)(H,37,38);1H
InChIKeyLQYZZDNOQOYPQM-UHFFFAOYSA-N
MW576.07 g/mol
LogP7.44
Rot. Bonds8

About 4-[4-[[4-[N-[(4-fluorophenyl)carbamoyl]anilino]piperidin-1-yl]methyl]phenoxy]benzoic acid;hydrochloride

4-[4-[[4-[N-[(4-fluorophenyl)carbamoyl]anilino]piperidin-1-yl]methyl]phenoxy]benzoic acid;hydrochloride (PubChem CID 66814646) has the molecular formula C32H31ClFN3O4 and a molecular weight of 576.07 g/mol. Its IUPAC name is 4-[4-[[4-[N-[(4-fluorophenyl)carbamoyl]anilino]piperidin-1-yl]methyl]phenoxy]benzoic acid;hydrochloride.

Molecular Properties

Compound Name4-[4-[[4-[N-[(4-fluorophenyl)carbamoyl]anilino]piperidin-1-yl]methyl]phenoxy]benzoic acid;hydrochloride
PubChem CID66814646
Molecular FormulaC32H31ClFN3O4
Molecular Weight576.07 g/mol
Exact Mass575.20
IUPAC Name4-[4-[[4-[N-[(4-fluorophenyl)carbamoyl]anilino]piperidin-1-yl]methyl]phenoxy]benzoic acid;hydrochloride
SMILESCl.O=C(O)c1ccc(Oc2ccc(CN3CCC(N(C(=O)Nc4ccc(F)cc4)c4ccccc4)CC3)cc2)cc1
InChIInChI=1S/C32H30FN3O4.ClH/c33-25-10-12-26(13-11-25)34-32(39)36(27-4-2-1-3-5-27)28-18-20-35(21-19-28)22-23-6-14-29(15-7-23)40-30-16-8-24(9-17-30)31(37)38;/h1-17,28H,18-22H2,(H,34,39)(H,37,38);1H
InChIKeyLQYZZDNOQOYPQM-UHFFFAOYSA-N
XLogP7.44
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.07
LogP ≤ 57.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[4-[[4-[N-[(4-fluorophenyl)carbamoyl]anilino]piperidin-1-yl]methyl]phenoxy]benzoic acid;hydrochloride with MolForge

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Related Compounds

3-(4-fluorophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-(3-methylphenyl)urea;hydrochloride
CID 67038369
3-(4-fluorophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-(3-methylphenyl)urea
CID 67038370
3-(4-fluorophenyl)-1-[1-[[6-[4-(methylsulfonylmethyl)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-1-phenylurea
CID 58320560
1-[(4-fluorophenyl)methyl]-N-(4-phenoxyphenyl)piperidine-4-carboxamide
CID 45014769
3-(4-fluorophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-(4-methylsulfinylphenyl)urea
CID 66814568
1-(1-benzylpiperidin-4-yl)-3-(4-fluorophenyl)-1-[(4-fluorophenyl)methyl]urea
CID 141100659
4-[[4-[methyl-[(2S)-1-oxo-1-(4-phenoxyanilino)propan-2-yl]amino]piperidin-1-yl]methyl]benzoic acid
CID 69399178
4-[[4-[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]azepan-1-yl]methyl]benzoic acid
CID 44567833
4-[[4-[[2-oxo-2-(4-phenoxyanilino)ethyl]-(3,3,3-trifluoropropyl)amino]piperidin-1-yl]methyl]benzoic acid
CID 69400565
3-(4-fluorophenyl)-1-[1-[[6-[4-(methanesulfonamido)-2-methoxyphenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-1-phenylurea;hydrochloride
CID 66813810
1-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-1,3-diphenylurea
CID 66814655
3-(4-fluorophenyl)-1-[(2-fluorophenyl)methyl]-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea;hydrochloride
CID 67038620

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-[N-[(4-fluorophenyl)carbamoyl]anilino]piperidin-1-yl]methyl]phenoxy]benzoic acid;hydrochloride?
The IUPAC name of 4-[4-[[4-[N-[(4-fluorophenyl)carbamoyl]anilino]piperidin-1-yl]methyl]phenoxy]benzoic acid;hydrochloride (CID 66814646) is 4-[4-[[4-[N-[(4-fluorophenyl)carbamoyl]anilino]piperidin-1-yl]methyl]phenoxy]benzoic acid;hydrochloride.
What is the SMILES notation for 4-[4-[[4-[N-[(4-fluorophenyl)carbamoyl]anilino]piperidin-1-yl]methyl]phenoxy]benzoic acid;hydrochloride?
The canonical SMILES for 4-[4-[[4-[N-[(4-fluorophenyl)carbamoyl]anilino]piperidin-1-yl]methyl]phenoxy]benzoic acid;hydrochloride is Cl.O=C(O)c1ccc(Oc2ccc(CN3CCC(N(C(=O)Nc4ccc(F)cc4)c4ccccc4)CC3)cc2)cc1.
What is the InChIKey of 4-[4-[[4-[N-[(4-fluorophenyl)carbamoyl]anilino]piperidin-1-yl]methyl]phenoxy]benzoic acid;hydrochloride?
The InChIKey is LQYZZDNOQOYPQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30FN3O4.ClH/c33-25-10-12-26(13-11-25)34-32(39)36(27-4-2-1-3-5-27)28-18-20-35(21-19-28)22-23-6-14-29(15-7-23)40-30-16-8-24(9-17-30)31(37)38;/h1-17,28H,18-22H2,(H,34,39)(H,37,38);1H.
What are the key properties of 4-[4-[[4-[N-[(4-fluorophenyl)carbamoyl]anilino]piperidin-1-yl]methyl]phenoxy]benzoic acid;hydrochloride?
4-[4-[[4-[N-[(4-fluorophenyl)carbamoyl]anilino]piperidin-1-yl]methyl]phenoxy]benzoic acid;hydrochloride has a molecular weight of 576.07 g/mol, XLogP of 7.44, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[4-[N-[(4-fluorophenyl)carbamoyl]anilino]piperidin-1-yl]methyl]phenoxy]benzoic acid;hydrochloride is sourced from PubChem (CID 66814646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).