3-[[(1R,2S,3R,4R)-2-(4,4-difluoropiperidin-1-yl)-4-(2-fluorophenoxy)-3-hydroxycyclopentyl]carbamoyl]benzoic acid

C24H25F3N2O5 — CID 155984297

IUPAC3-[[(1R,2S,3R,4R)-2-(4,4-difluoropiperidin-1-yl)-4-(2-fluorophenoxy)-3-hydroxycyclopentyl]carbamoyl]benzoic acid
SMILESO=C(O)c1cccc(C(=O)N[C@@H]2C[C@@H](Oc3ccccc3F)[C@H](O)[C@H]2N2CCC(F)(F)CC2)c1
InChIInChI=1S/C24H25F3N2O5/c25-16-6-1-2-7-18(16)34-19-13-17(20(21(19)30)29-10-8-24(26,27)9-11-29)28-22(31)14-4-3-5-15(12-14)23(32)33/h1-7,12,17,19-21,30H,8-11,13H2,(H,28,31)(H,32,33)/t17-,19-,20+,21+/m1/s1
InChIKeyQORQOJHFPVHGIG-PBASOCQRSA-N
MW478.47 g/mol
LogP2.93
Rot. Bonds6

About 3-[[(1R,2S,3R,4R)-2-(4,4-difluoropiperidin-1-yl)-4-(2-fluorophenoxy)-3-hydroxycyclopentyl]carbamoyl]benzoic acid

3-[[(1R,2S,3R,4R)-2-(4,4-difluoropiperidin-1-yl)-4-(2-fluorophenoxy)-3-hydroxycyclopentyl]carbamoyl]benzoic acid (PubChem CID 155984297) has the molecular formula C24H25F3N2O5 and a molecular weight of 478.47 g/mol. Its IUPAC name is 3-[[(1R,2S,3R,4R)-2-(4,4-difluoropiperidin-1-yl)-4-(2-fluorophenoxy)-3-hydroxycyclopentyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name3-[[(1R,2S,3R,4R)-2-(4,4-difluoropiperidin-1-yl)-4-(2-fluorophenoxy)-3-hydroxycyclopentyl]carbamoyl]benzoic acid
PubChem CID155984297
Molecular FormulaC24H25F3N2O5
Molecular Weight478.47 g/mol
Exact Mass478.17
IUPAC Name3-[[(1R,2S,3R,4R)-2-(4,4-difluoropiperidin-1-yl)-4-(2-fluorophenoxy)-3-hydroxycyclopentyl]carbamoyl]benzoic acid
SMILESO=C(O)c1cccc(C(=O)N[C@@H]2C[C@@H](Oc3ccccc3F)[C@H](O)[C@H]2N2CCC(F)(F)CC2)c1
InChIInChI=1S/C24H25F3N2O5/c25-16-6-1-2-7-18(16)34-19-13-17(20(21(19)30)29-10-8-24(26,27)9-11-29)28-22(31)14-4-3-5-15(12-14)23(32)33/h1-7,12,17,19-21,30H,8-11,13H2,(H,28,31)(H,32,33)/t17-,19-,20+,21+/m1/s1
InChIKeyQORQOJHFPVHGIG-PBASOCQRSA-N
XLogP2.93
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.47
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1R,2S,3R,4R)-3-hydroxy-4-phenoxy-2-piperidin-1-ylcyclopentyl]-3-methoxybenzamide
CID 110153321
4-fluoro-N-[(1R,2S,3R,4R)-3-hydroxy-2-(4-hydroxypiperidin-1-yl)-4-phenoxycyclopentyl]benzamide
CID 110157992
N-[(1R,2S,3R,4R)-2-(4-tert-butylpiperidin-1-yl)-4-(2-fluorophenoxy)-3-hydroxycyclopentyl]pyridazine-3-carboxamide
CID 110158573
N-[(1R,2S,3R,4R)-3-hydroxy-2-(4-methoxypiperidin-1-yl)-4-phenoxycyclopentyl]benzamide
CID 110157371
3-[[(1R,2S,3R,4R)-4-(3-fluorophenoxy)-2-[(4-fluorophenyl)methyl-methylamino]-3-hydroxycyclopentyl]carbamoyl]benzoic acid
CID 110148132
N-[(1R,2S,3R,4R)-3-hydroxy-4-(3-methoxyphenoxy)-2-piperidin-1-ylcyclopentyl]pyridine-3-carboxamide
CID 110157415
N-[(1R,2S,3R,4R)-4-(3-fluorophenoxy)-3-hydroxy-2-pyrrolidin-1-ylcyclopentyl]-3-methylimidazole-4-carboxamide
CID 155901233
N-[(1R,2S,3R,4R)-3-hydroxy-2-morpholin-4-yl-4-pyridin-3-yloxycyclopentyl]pyridine-3-carboxamide
CID 110157411
[(1R,2S,3R,4R)-4-(3-fluorophenoxy)-3-hydroxy-2-(4-hydroxypiperidin-1-yl)cyclopentyl]urea
CID 110157524
N-[(1R,2S,3R,4R)-4-(3-fluorophenoxy)-3-hydroxy-2-(4-phenylpiperazin-1-yl)cyclopentyl]-1,3-thiazole-5-carboxamide
CID 129453571
(1R,2S,3R,5R)-3-amino-2-(4-benzylpiperidin-1-yl)-5-(2-fluorophenoxy)cyclopentan-1-ol
CID 110155488
3-amino-N-[(1R,2S,3R,4R)-2-(4-tert-butylpiperidin-1-yl)-4-(3-fluorophenoxy)-3-hydroxycyclopentyl]propanamide
CID 110158540

Frequently Asked Questions

What is the IUPAC name of 3-[[(1R,2S,3R,4R)-2-(4,4-difluoropiperidin-1-yl)-4-(2-fluorophenoxy)-3-hydroxycyclopentyl]carbamoyl]benzoic acid?
The IUPAC name of 3-[[(1R,2S,3R,4R)-2-(4,4-difluoropiperidin-1-yl)-4-(2-fluorophenoxy)-3-hydroxycyclopentyl]carbamoyl]benzoic acid (CID 155984297) is 3-[[(1R,2S,3R,4R)-2-(4,4-difluoropiperidin-1-yl)-4-(2-fluorophenoxy)-3-hydroxycyclopentyl]carbamoyl]benzoic acid.
What is the SMILES notation for 3-[[(1R,2S,3R,4R)-2-(4,4-difluoropiperidin-1-yl)-4-(2-fluorophenoxy)-3-hydroxycyclopentyl]carbamoyl]benzoic acid?
The canonical SMILES for 3-[[(1R,2S,3R,4R)-2-(4,4-difluoropiperidin-1-yl)-4-(2-fluorophenoxy)-3-hydroxycyclopentyl]carbamoyl]benzoic acid is O=C(O)c1cccc(C(=O)N[C@@H]2C[C@@H](Oc3ccccc3F)[C@H](O)[C@H]2N2CCC(F)(F)CC2)c1.
What is the InChIKey of 3-[[(1R,2S,3R,4R)-2-(4,4-difluoropiperidin-1-yl)-4-(2-fluorophenoxy)-3-hydroxycyclopentyl]carbamoyl]benzoic acid?
The InChIKey is QORQOJHFPVHGIG-PBASOCQRSA-N. The full InChI is InChI=1S/C24H25F3N2O5/c25-16-6-1-2-7-18(16)34-19-13-17(20(21(19)30)29-10-8-24(26,27)9-11-29)28-22(31)14-4-3-5-15(12-14)23(32)33/h1-7,12,17,19-21,30H,8-11,13H2,(H,28,31)(H,32,33)/t17-,19-,20+,21+/m1/s1.
What are the key properties of 3-[[(1R,2S,3R,4R)-2-(4,4-difluoropiperidin-1-yl)-4-(2-fluorophenoxy)-3-hydroxycyclopentyl]carbamoyl]benzoic acid?
3-[[(1R,2S,3R,4R)-2-(4,4-difluoropiperidin-1-yl)-4-(2-fluorophenoxy)-3-hydroxycyclopentyl]carbamoyl]benzoic acid has a molecular weight of 478.47 g/mol, XLogP of 2.93, 6 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)-2-(4,4-difluoropiperidin-1-yl)-4-(2-fluorophenoxy)-3-hydroxycyclopentyl]carbamoyl]benzoic acid is sourced from PubChem (CID 155984297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).