2-cyclohexyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[(4-methylphenyl)methoxycarbonyl-prop-2-enylamino]piperidin-1-yl]methyl]cyclopentyl]acetic acid

C37H49FN2O4 — CID 59032731

IUPAC2-cyclohexyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[(4-methylphenyl)methoxycarbonyl-prop-2-enylamino]piperidin-1-yl]methyl]cyclopentyl]acetic acid
SMILESC=CCN(C(=O)OCc1ccc(C)cc1)C1CCN(C[C@H]2CC(C(C(=O)O)C3CCCCC3)C[C@@H]2c2cccc(F)c2)CC1
InChIInChI=1S/C37H49FN2O4/c1-3-18-40(37(43)44-25-27-14-12-26(2)13-15-27)33-16-19-39(20-17-33)24-31-21-30(23-34(31)29-10-7-11-32(38)22-29)35(36(41)42)28-8-5-4-6-9-28/h3,7,10-15,22,28,30-31,33-35H,1,4-6,8-9,16-21,23-25H2,2H3,(H,41,42)/t30?,31-,34-,35?/m1/s1
InChIKeySUOIEUITKMVUMY-OARNANCJSA-N
MW604.81 g/mol
LogP7.81
Rot. Bonds11

About 2-cyclohexyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[(4-methylphenyl)methoxycarbonyl-prop-2-enylamino]piperidin-1-yl]methyl]cyclopentyl]acetic acid

2-cyclohexyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[(4-methylphenyl)methoxycarbonyl-prop-2-enylamino]piperidin-1-yl]methyl]cyclopentyl]acetic acid (PubChem CID 59032731) has the molecular formula C37H49FN2O4 and a molecular weight of 604.81 g/mol. Its IUPAC name is 2-cyclohexyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[(4-methylphenyl)methoxycarbonyl-prop-2-enylamino]piperidin-1-yl]methyl]cyclopentyl]acetic acid.

Molecular Properties

Compound Name2-cyclohexyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[(4-methylphenyl)methoxycarbonyl-prop-2-enylamino]piperidin-1-yl]methyl]cyclopentyl]acetic acid
PubChem CID59032731
Molecular FormulaC37H49FN2O4
Molecular Weight604.81 g/mol
Exact Mass604.37
IUPAC Name2-cyclohexyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[(4-methylphenyl)methoxycarbonyl-prop-2-enylamino]piperidin-1-yl]methyl]cyclopentyl]acetic acid
SMILESC=CCN(C(=O)OCc1ccc(C)cc1)C1CCN(C[C@H]2CC(C(C(=O)O)C3CCCCC3)C[C@@H]2c2cccc(F)c2)CC1
InChIInChI=1S/C37H49FN2O4/c1-3-18-40(37(43)44-25-27-14-12-26(2)13-15-27)33-16-19-39(20-17-33)24-31-21-30(23-34(31)29-10-7-11-32(38)22-29)35(36(41)42)28-8-5-4-6-9-28/h3,7,10-15,22,28,30-31,33-35H,1,4-6,8-9,16-21,23-25H2,2H3,(H,41,42)/t30?,31-,34-,35?/m1/s1
InChIKeySUOIEUITKMVUMY-OARNANCJSA-N
XLogP7.81
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.81
LogP ≤ 57.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[(4-methylphenyl)methoxycarbonyl-prop-2-enylamino]piperidin-1-yl]methyl]cyclopentyl]acetic acid?
The IUPAC name of 2-cyclohexyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[(4-methylphenyl)methoxycarbonyl-prop-2-enylamino]piperidin-1-yl]methyl]cyclopentyl]acetic acid (CID 59032731) is 2-cyclohexyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[(4-methylphenyl)methoxycarbonyl-prop-2-enylamino]piperidin-1-yl]methyl]cyclopentyl]acetic acid.
What is the SMILES notation for 2-cyclohexyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[(4-methylphenyl)methoxycarbonyl-prop-2-enylamino]piperidin-1-yl]methyl]cyclopentyl]acetic acid?
The canonical SMILES for 2-cyclohexyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[(4-methylphenyl)methoxycarbonyl-prop-2-enylamino]piperidin-1-yl]methyl]cyclopentyl]acetic acid is C=CCN(C(=O)OCc1ccc(C)cc1)C1CCN(C[C@H]2CC(C(C(=O)O)C3CCCCC3)C[C@@H]2c2cccc(F)c2)CC1.
What is the InChIKey of 2-cyclohexyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[(4-methylphenyl)methoxycarbonyl-prop-2-enylamino]piperidin-1-yl]methyl]cyclopentyl]acetic acid?
The InChIKey is SUOIEUITKMVUMY-OARNANCJSA-N. The full InChI is InChI=1S/C37H49FN2O4/c1-3-18-40(37(43)44-25-27-14-12-26(2)13-15-27)33-16-19-39(20-17-33)24-31-21-30(23-34(31)29-10-7-11-32(38)22-29)35(36(41)42)28-8-5-4-6-9-28/h3,7,10-15,22,28,30-31,33-35H,1,4-6,8-9,16-21,23-25H2,2H3,(H,41,42)/t30?,31-,34-,35?/m1/s1.
What are the key properties of 2-cyclohexyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[(4-methylphenyl)methoxycarbonyl-prop-2-enylamino]piperidin-1-yl]methyl]cyclopentyl]acetic acid?
2-cyclohexyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[(4-methylphenyl)methoxycarbonyl-prop-2-enylamino]piperidin-1-yl]methyl]cyclopentyl]acetic acid has a molecular weight of 604.81 g/mol, XLogP of 7.81, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[(4-methylphenyl)methoxycarbonyl-prop-2-enylamino]piperidin-1-yl]methyl]cyclopentyl]acetic acid is sourced from PubChem (CID 59032731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).