2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-(phenylcarbamoylamino)benzoic acid

C27H28FN3O3 — CID 10983419

IUPAC2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-(phenylcarbamoylamino)benzoic acid
SMILESO=C(Nc1ccccc1)Nc1cccc(C(=O)O)c1CN1CCC(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C27H28FN3O3/c28-21-11-9-19(10-12-21)17-20-13-15-31(16-14-20)18-24-23(26(32)33)7-4-8-25(24)30-27(34)29-22-5-2-1-3-6-22/h1-12,20H,13-18H2,(H,32,33)(H2,29,30,34)
InChIKeyCSDXAAUGKFBZOA-UHFFFAOYSA-N
MW461.54 g/mol
LogP5.62
Rot. Bonds7

About 2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-(phenylcarbamoylamino)benzoic acid

2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-(phenylcarbamoylamino)benzoic acid (PubChem CID 10983419) has the molecular formula C27H28FN3O3 and a molecular weight of 461.54 g/mol. Its IUPAC name is 2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-(phenylcarbamoylamino)benzoic acid.

Molecular Properties

Compound Name2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-(phenylcarbamoylamino)benzoic acid
PubChem CID10983419
Molecular FormulaC27H28FN3O3
Molecular Weight461.54 g/mol
Exact Mass461.21
IUPAC Name2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-(phenylcarbamoylamino)benzoic acid
SMILESO=C(Nc1ccccc1)Nc1cccc(C(=O)O)c1CN1CCC(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C27H28FN3O3/c28-21-11-9-19(10-12-21)17-20-13-15-31(16-14-20)18-24-23(26(32)33)7-4-8-25(24)30-27(34)29-22-5-2-1-3-6-22/h1-12,20H,13-18H2,(H,32,33)(H2,29,30,34)
InChIKeyCSDXAAUGKFBZOA-UHFFFAOYSA-N
XLogP5.62
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.54
LogP ≤ 55.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[({4-[2-(Trifluoromethyl)phenyl]piperidin-1-yl}carbonyl)amino]benzoic acid
CID 25138295
3-(3-Adamantan-1-yl-ureido)-benzoic acid
CID 44582455
2-(2-Carboxy-vinyl)-5-[3-(1,4,5,6-tetrahydro-pyrimidin-2-ylamino)-benzoylamino]-benzoic acid
CID 22098975
2-((3aS,6aR)-5-(2-(trifluoromethyl)phenyl)-1,2,3,3a,4,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamido)benzoic acid
CID 86304442
2-{[3-(2-Toluidinocarbonyl)anilino]carbonyl}benzoic acid
CID 1070509
2-Methyl-3-[({2-[(phenylcarbonyl)amino]phenyl}carbonyl)amino]benzoic acid
CID 1370499
3-(Naphthalen-1-ylcarbamoylamino)benzoic acid
CID 2811510
3-[(4-Biphenylylcarbonyl)amino]-2-methylbenzoic acid
CID 2953735
2'-({3-[(2-Methylpropyl)carbamoyl]phenyl}carbamoyl)biphenyl-2-carboxylic acid
CID 3353161
3-[3-(3-Cyano-phenyl)-ureido]-2-[4-(4-fluoro-benzyl)-piperidin-1-ylmethyl]-benzoic acid methyl ester
CID 10874762
2-[4-(4-Fluoro-benzyl)-piperidin-1-ylmethyl]-3-(3-phenyl-ureido)-benzoic acid methyl ester
CID 10939698
1-{2-[4-(4-Fluoro-benzyl)-piperidin-1-ylmethyl]-3-hydroxymethyl-phenyl}-3-phenyl-urea
CID 11004826

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-(phenylcarbamoylamino)benzoic acid?
The IUPAC name of 2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-(phenylcarbamoylamino)benzoic acid (CID 10983419) is 2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-(phenylcarbamoylamino)benzoic acid.
What is the SMILES notation for 2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-(phenylcarbamoylamino)benzoic acid?
The canonical SMILES for 2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-(phenylcarbamoylamino)benzoic acid is O=C(Nc1ccccc1)Nc1cccc(C(=O)O)c1CN1CCC(Cc2ccc(F)cc2)CC1.
What is the InChIKey of 2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-(phenylcarbamoylamino)benzoic acid?
The InChIKey is CSDXAAUGKFBZOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN3O3/c28-21-11-9-19(10-12-21)17-20-13-15-31(16-14-20)18-24-23(26(32)33)7-4-8-25(24)30-27(34)29-22-5-2-1-3-6-22/h1-12,20H,13-18H2,(H,32,33)(H2,29,30,34).
What are the key properties of 2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-(phenylcarbamoylamino)benzoic acid?
2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-(phenylcarbamoylamino)benzoic acid has a molecular weight of 461.54 g/mol, XLogP of 5.62, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-(phenylcarbamoylamino)benzoic acid is sourced from PubChem (CID 10983419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).