benzyl-[5-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-4-(cyclopentanecarbonylamino)-5-oxopentyl]carbamic acid

C32H42ClN3O5 — CID 67299533

IUPACbenzyl-[5-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-4-(cyclopentanecarbonylamino)-5-oxopentyl]carbamic acid
SMILESCC1(C)CN(C(=O)C(CCCN(Cc2ccccc2)C(=O)O)NC(=O)C2CCCC2)CCC1(O)c1ccc(Cl)cc1
InChIInChI=1S/C32H42ClN3O5/c1-31(2)22-36(20-18-32(31,41)25-14-16-26(33)17-15-25)29(38)27(34-28(37)24-11-6-7-12-24)13-8-19-35(30(39)40)21-23-9-4-3-5-10-23/h3-5,9-10,14-17,24,27,41H,6-8,11-13,18-22H2,1-2H3,(H,34,37)(H,39,40)
InChIKeyFDSQZVCCDGYOHP-UHFFFAOYSA-N
MW584.16 g/mol
LogP5.42
Rot. Bonds10

About benzyl-[5-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-4-(cyclopentanecarbonylamino)-5-oxopentyl]carbamic acid

benzyl-[5-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-4-(cyclopentanecarbonylamino)-5-oxopentyl]carbamic acid (PubChem CID 67299533) has the molecular formula C32H42ClN3O5 and a molecular weight of 584.16 g/mol. Its IUPAC name is benzyl-[5-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-4-(cyclopentanecarbonylamino)-5-oxopentyl]carbamic acid.

Molecular Properties

Compound Namebenzyl-[5-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-4-(cyclopentanecarbonylamino)-5-oxopentyl]carbamic acid
PubChem CID67299533
Molecular FormulaC32H42ClN3O5
Molecular Weight584.16 g/mol
Exact Mass583.28
IUPAC Namebenzyl-[5-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-4-(cyclopentanecarbonylamino)-5-oxopentyl]carbamic acid
SMILESCC1(C)CN(C(=O)C(CCCN(Cc2ccccc2)C(=O)O)NC(=O)C2CCCC2)CCC1(O)c1ccc(Cl)cc1
InChIInChI=1S/C32H42ClN3O5/c1-31(2)22-36(20-18-32(31,41)25-14-16-26(33)17-15-25)29(38)27(34-28(37)24-11-6-7-12-24)13-8-19-35(30(39)40)21-23-9-4-3-5-10-23/h3-5,9-10,14-17,24,27,41H,6-8,11-13,18-22H2,1-2H3,(H,34,37)(H,39,40)
InChIKeyFDSQZVCCDGYOHP-UHFFFAOYSA-N
XLogP5.42
TPSA110.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.16
LogP ≤ 55.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl-[5-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-4-(cyclopentanecarbonylamino)-5-oxopentyl]carbamic acid?
The IUPAC name of benzyl-[5-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-4-(cyclopentanecarbonylamino)-5-oxopentyl]carbamic acid (CID 67299533) is benzyl-[5-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-4-(cyclopentanecarbonylamino)-5-oxopentyl]carbamic acid.
What is the SMILES notation for benzyl-[5-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-4-(cyclopentanecarbonylamino)-5-oxopentyl]carbamic acid?
The canonical SMILES for benzyl-[5-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-4-(cyclopentanecarbonylamino)-5-oxopentyl]carbamic acid is CC1(C)CN(C(=O)C(CCCN(Cc2ccccc2)C(=O)O)NC(=O)C2CCCC2)CCC1(O)c1ccc(Cl)cc1.
What is the InChIKey of benzyl-[5-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-4-(cyclopentanecarbonylamino)-5-oxopentyl]carbamic acid?
The InChIKey is FDSQZVCCDGYOHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42ClN3O5/c1-31(2)22-36(20-18-32(31,41)25-14-16-26(33)17-15-25)29(38)27(34-28(37)24-11-6-7-12-24)13-8-19-35(30(39)40)21-23-9-4-3-5-10-23/h3-5,9-10,14-17,24,27,41H,6-8,11-13,18-22H2,1-2H3,(H,34,37)(H,39,40).
What are the key properties of benzyl-[5-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-4-(cyclopentanecarbonylamino)-5-oxopentyl]carbamic acid?
benzyl-[5-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-4-(cyclopentanecarbonylamino)-5-oxopentyl]carbamic acid has a molecular weight of 584.16 g/mol, XLogP of 5.42, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[5-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-4-(cyclopentanecarbonylamino)-5-oxopentyl]carbamic acid is sourced from PubChem (CID 67299533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).