3-[[(1R,2S,3R,4R)-4-(3-fluorophenoxy)-2-[(4-fluorophenyl)methyl-methylamino]-3-hydroxycyclopentyl]carbamoyl]benzoic acid

C27H26F2N2O5 — CID 110148132

IUPAC3-[[(1R,2S,3R,4R)-4-(3-fluorophenoxy)-2-[(4-fluorophenyl)methyl-methylamino]-3-hydroxycyclopentyl]carbamoyl]benzoic acid
SMILESCN(Cc1ccc(F)cc1)[C@@H]1[C@@H](O)[C@H](Oc2cccc(F)c2)C[C@H]1NC(=O)c1cccc(C(=O)O)c1
InChIInChI=1S/C27H26F2N2O5/c1-31(15-16-8-10-19(28)11-9-16)24-22(30-26(33)17-4-2-5-18(12-17)27(34)35)14-23(25(24)32)36-21-7-3-6-20(29)13-21/h2-13,22-25,32H,14-15H2,1H3,(H,30,33)(H,34,35)/t22-,23-,24+,25+/m1/s1
InChIKeyFDKBMXRZMLSTSJ-NGSHPTGOSA-N
MW496.51 g/mol
LogP3.47
Rot. Bonds8

About 3-[[(1R,2S,3R,4R)-4-(3-fluorophenoxy)-2-[(4-fluorophenyl)methyl-methylamino]-3-hydroxycyclopentyl]carbamoyl]benzoic acid

3-[[(1R,2S,3R,4R)-4-(3-fluorophenoxy)-2-[(4-fluorophenyl)methyl-methylamino]-3-hydroxycyclopentyl]carbamoyl]benzoic acid (PubChem CID 110148132) has the molecular formula C27H26F2N2O5 and a molecular weight of 496.51 g/mol. Its IUPAC name is 3-[[(1R,2S,3R,4R)-4-(3-fluorophenoxy)-2-[(4-fluorophenyl)methyl-methylamino]-3-hydroxycyclopentyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name3-[[(1R,2S,3R,4R)-4-(3-fluorophenoxy)-2-[(4-fluorophenyl)methyl-methylamino]-3-hydroxycyclopentyl]carbamoyl]benzoic acid
PubChem CID110148132
Molecular FormulaC27H26F2N2O5
Molecular Weight496.51 g/mol
Exact Mass496.18
IUPAC Name3-[[(1R,2S,3R,4R)-4-(3-fluorophenoxy)-2-[(4-fluorophenyl)methyl-methylamino]-3-hydroxycyclopentyl]carbamoyl]benzoic acid
SMILESCN(Cc1ccc(F)cc1)[C@@H]1[C@@H](O)[C@H](Oc2cccc(F)c2)C[C@H]1NC(=O)c1cccc(C(=O)O)c1
InChIInChI=1S/C27H26F2N2O5/c1-31(15-16-8-10-19(28)11-9-16)24-22(30-26(33)17-4-2-5-18(12-17)27(34)35)14-23(25(24)32)36-21-7-3-6-20(29)13-21/h2-13,22-25,32H,14-15H2,1H3,(H,30,33)(H,34,35)/t22-,23-,24+,25+/m1/s1
InChIKeyFDKBMXRZMLSTSJ-NGSHPTGOSA-N
XLogP3.47
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.51
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[(1R,2S,3R,4R)-4-(3-fluorophenoxy)-2-[(4-fluorophenyl)methyl-methylamino]-3-hydroxycyclopentyl]carbamoyl]benzoic acid?
The IUPAC name of 3-[[(1R,2S,3R,4R)-4-(3-fluorophenoxy)-2-[(4-fluorophenyl)methyl-methylamino]-3-hydroxycyclopentyl]carbamoyl]benzoic acid (CID 110148132) is 3-[[(1R,2S,3R,4R)-4-(3-fluorophenoxy)-2-[(4-fluorophenyl)methyl-methylamino]-3-hydroxycyclopentyl]carbamoyl]benzoic acid.
What is the SMILES notation for 3-[[(1R,2S,3R,4R)-4-(3-fluorophenoxy)-2-[(4-fluorophenyl)methyl-methylamino]-3-hydroxycyclopentyl]carbamoyl]benzoic acid?
The canonical SMILES for 3-[[(1R,2S,3R,4R)-4-(3-fluorophenoxy)-2-[(4-fluorophenyl)methyl-methylamino]-3-hydroxycyclopentyl]carbamoyl]benzoic acid is CN(Cc1ccc(F)cc1)[C@@H]1[C@@H](O)[C@H](Oc2cccc(F)c2)C[C@H]1NC(=O)c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[(1R,2S,3R,4R)-4-(3-fluorophenoxy)-2-[(4-fluorophenyl)methyl-methylamino]-3-hydroxycyclopentyl]carbamoyl]benzoic acid?
The InChIKey is FDKBMXRZMLSTSJ-NGSHPTGOSA-N. The full InChI is InChI=1S/C27H26F2N2O5/c1-31(15-16-8-10-19(28)11-9-16)24-22(30-26(33)17-4-2-5-18(12-17)27(34)35)14-23(25(24)32)36-21-7-3-6-20(29)13-21/h2-13,22-25,32H,14-15H2,1H3,(H,30,33)(H,34,35)/t22-,23-,24+,25+/m1/s1.
What are the key properties of 3-[[(1R,2S,3R,4R)-4-(3-fluorophenoxy)-2-[(4-fluorophenyl)methyl-methylamino]-3-hydroxycyclopentyl]carbamoyl]benzoic acid?
3-[[(1R,2S,3R,4R)-4-(3-fluorophenoxy)-2-[(4-fluorophenyl)methyl-methylamino]-3-hydroxycyclopentyl]carbamoyl]benzoic acid has a molecular weight of 496.51 g/mol, XLogP of 3.47, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1R,2S,3R,4R)-4-(3-fluorophenoxy)-2-[(4-fluorophenyl)methyl-methylamino]-3-hydroxycyclopentyl]carbamoyl]benzoic acid is sourced from PubChem (CID 110148132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).