1-[(1R,2S)-2-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidine-1-carbonyl]cyclopentyl]-3-phenylurea

C26H32ClN3O3 — CID 25175448

IUPAC1-[(1R,2S)-2-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidine-1-carbonyl]cyclopentyl]-3-phenylurea
SMILESCC1(C)CN(C(=O)[C@H]2CCC[C@H]2NC(=O)Nc2ccccc2)CC[C@]1(O)c1ccc(Cl)cc1
InChIInChI=1S/C26H32ClN3O3/c1-25(2)17-30(16-15-26(25,33)18-11-13-19(27)14-12-18)23(31)21-9-6-10-22(21)29-24(32)28-20-7-4-3-5-8-20/h3-5,7-8,11-14,21-22,33H,6,9-10,15-17H2,1-2H3,(H2,28,29,32)/t21-,22+,26-/m0/s1
InChIKeyBUFFNIJSZBDOGL-VRUMLPLGSA-N
MW470.01 g/mol
LogP4.78
Rot. Bonds4

About 1-[(1R,2S)-2-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidine-1-carbonyl]cyclopentyl]-3-phenylurea

1-[(1R,2S)-2-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidine-1-carbonyl]cyclopentyl]-3-phenylurea (PubChem CID 25175448) has the molecular formula C26H32ClN3O3 and a molecular weight of 470.01 g/mol. Its IUPAC name is 1-[(1R,2S)-2-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidine-1-carbonyl]cyclopentyl]-3-phenylurea.

Molecular Properties

Compound Name1-[(1R,2S)-2-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidine-1-carbonyl]cyclopentyl]-3-phenylurea
PubChem CID25175448
Molecular FormulaC26H32ClN3O3
Molecular Weight470.01 g/mol
Exact Mass469.21
IUPAC Name1-[(1R,2S)-2-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidine-1-carbonyl]cyclopentyl]-3-phenylurea
SMILESCC1(C)CN(C(=O)[C@H]2CCC[C@H]2NC(=O)Nc2ccccc2)CC[C@]1(O)c1ccc(Cl)cc1
InChIInChI=1S/C26H32ClN3O3/c1-25(2)17-30(16-15-26(25,33)18-11-13-19(27)14-12-18)23(31)21-9-6-10-22(21)29-24(32)28-20-7-4-3-5-8-20/h3-5,7-8,11-14,21-22,33H,6,9-10,15-17H2,1-2H3,(H2,28,29,32)/t21-,22+,26-/m0/s1
InChIKeyBUFFNIJSZBDOGL-VRUMLPLGSA-N
XLogP4.78
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.01
LogP ≤ 54.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S)-2-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidine-1-carbonyl]cyclopentyl]-3-phenylurea?
The IUPAC name of 1-[(1R,2S)-2-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidine-1-carbonyl]cyclopentyl]-3-phenylurea (CID 25175448) is 1-[(1R,2S)-2-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidine-1-carbonyl]cyclopentyl]-3-phenylurea.
What is the SMILES notation for 1-[(1R,2S)-2-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidine-1-carbonyl]cyclopentyl]-3-phenylurea?
The canonical SMILES for 1-[(1R,2S)-2-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidine-1-carbonyl]cyclopentyl]-3-phenylurea is CC1(C)CN(C(=O)[C@H]2CCC[C@H]2NC(=O)Nc2ccccc2)CC[C@]1(O)c1ccc(Cl)cc1.
What is the InChIKey of 1-[(1R,2S)-2-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidine-1-carbonyl]cyclopentyl]-3-phenylurea?
The InChIKey is BUFFNIJSZBDOGL-VRUMLPLGSA-N. The full InChI is InChI=1S/C26H32ClN3O3/c1-25(2)17-30(16-15-26(25,33)18-11-13-19(27)14-12-18)23(31)21-9-6-10-22(21)29-24(32)28-20-7-4-3-5-8-20/h3-5,7-8,11-14,21-22,33H,6,9-10,15-17H2,1-2H3,(H2,28,29,32)/t21-,22+,26-/m0/s1.
What are the key properties of 1-[(1R,2S)-2-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidine-1-carbonyl]cyclopentyl]-3-phenylurea?
1-[(1R,2S)-2-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidine-1-carbonyl]cyclopentyl]-3-phenylurea has a molecular weight of 470.01 g/mol, XLogP of 4.78, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S)-2-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidine-1-carbonyl]cyclopentyl]-3-phenylurea is sourced from PubChem (CID 25175448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).