(3S,5R)-3-[[1-(2-fluorophenyl)-5-(4-methoxybutyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-5-(1-hydroxy-2-methylpropyl)piperidine-1-carboxylic acid

C28H42FN5O5 — CID 70872313

IUPAC(3S,5R)-3-[[1-(2-fluorophenyl)-5-(4-methoxybutyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-5-(1-hydroxy-2-methylpropyl)piperidine-1-carboxylic acid
SMILESCOCCCCc1c(C(=O)N(CC(C)C)[C@H]2C[C@@H](C(O)C(C)C)CN(C(=O)O)C2)nnn1-c1ccccc1F
InChIInChI=1S/C28H42FN5O5/c1-18(2)15-33(21-14-20(26(35)19(3)4)16-32(17-21)28(37)38)27(36)25-24(12-8-9-13-39-5)34(31-30-25)23-11-7-6-10-22(23)29/h6-7,10-11,18-21,26,35H,8-9,12-17H2,1-5H3,(H,37,38)/t20-,21+,26?/m1/s1
InChIKeyZNBXZXXYQCLMKI-CFNLWSCMSA-N
MW547.67 g/mol
LogP3.86
Rot. Bonds12

About (3S,5R)-3-[[1-(2-fluorophenyl)-5-(4-methoxybutyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-5-(1-hydroxy-2-methylpropyl)piperidine-1-carboxylic acid

(3S,5R)-3-[[1-(2-fluorophenyl)-5-(4-methoxybutyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-5-(1-hydroxy-2-methylpropyl)piperidine-1-carboxylic acid (PubChem CID 70872313) has the molecular formula C28H42FN5O5 and a molecular weight of 547.67 g/mol. Its IUPAC name is (3S,5R)-3-[[1-(2-fluorophenyl)-5-(4-methoxybutyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-5-(1-hydroxy-2-methylpropyl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S,5R)-3-[[1-(2-fluorophenyl)-5-(4-methoxybutyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-5-(1-hydroxy-2-methylpropyl)piperidine-1-carboxylic acid
PubChem CID70872313
Molecular FormulaC28H42FN5O5
Molecular Weight547.67 g/mol
Exact Mass547.32
IUPAC Name(3S,5R)-3-[[1-(2-fluorophenyl)-5-(4-methoxybutyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-5-(1-hydroxy-2-methylpropyl)piperidine-1-carboxylic acid
SMILESCOCCCCc1c(C(=O)N(CC(C)C)[C@H]2C[C@@H](C(O)C(C)C)CN(C(=O)O)C2)nnn1-c1ccccc1F
InChIInChI=1S/C28H42FN5O5/c1-18(2)15-33(21-14-20(26(35)19(3)4)16-32(17-21)28(37)38)27(36)25-24(12-8-9-13-39-5)34(31-30-25)23-11-7-6-10-22(23)29/h6-7,10-11,18-21,26,35H,8-9,12-17H2,1-5H3,(H,37,38)/t20-,21+,26?/m1/s1
InChIKeyZNBXZXXYQCLMKI-CFNLWSCMSA-N
XLogP3.86
TPSA121.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.67
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(3R,5S)-3-[cyclopropyl(hydroxy)methyl]-5-[[1-(2-fluorophenyl)-5-(4-methoxybutyl)triazole-4-carbonyl]-(2-methylpropyl)amino]piperidine-1-carboxylic acid
CID 70872169
but-2-enedioic acid;1-(2-fluorophenyl)-N-[(3S,5R)-5-(1-hydroxy-2-methylpropyl)piperidin-3-yl]-5-(4-methoxybutyl)-N-(2-methylpropyl)triazole-4-carboxamide
CID 68665130
3-[(1R)-3-[[1-(2-fluorophenyl)-5-(4-methoxybutyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-1-hydroxypropyl]piperidine-1-carboxylic acid
CID 118870577
(3S,5R)-2-tert-butyl-3-[[1-(2-fluorophenyl)-5-(4-methoxybutyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-5-(1-hydroxy-2-methoxyethyl)piperidine-1-carboxylic acid
CID 67321434
(3R,5S)-5-[[5-(4-methoxybutyl)-1-(4-methoxyphenyl)triazole-4-carbonyl]-(2-methylpropyl)amino]piperidine-1,3-dicarboxylic acid
CID 68663918
(3R,5S)-5-[[5-(4-methoxybutyl)-1-phenyltriazole-4-carbonyl]-(2-methylpropyl)amino]-3-methylpiperidine-1,3-dicarboxylic acid
CID 123842935
(3S,5R)-2-tert-butyl-3-[[1-(2-fluorophenyl)-5-(4-methoxybutyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-5-(1,3-oxazol-5-yl)piperidine-1-carboxylic acid
CID 67320788
(3S,5R)-2-tert-butyl-3-[[1-(2,3-difluorophenyl)-5-(4-methoxybutyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-5-(hydroxymethyl)piperidine-1-carboxylic acid
CID 67321094
N-[(3S,5R)-5-acetylpiperidin-3-yl]-5-(4-methoxybutyl)-N-(2-methylpropyl)-1-phenyltriazole-4-carboxamide;hydrochloride
CID 67321195
5-(4-methoxybutyl)-N-(2-methylpropyl)-1-phenyl-N-[(3S)-piperidin-3-yl]triazole-4-carboxamide
CID 58355664
5-(4-methoxybutyl)-N-(2-methylpropyl)-1-phenyl-N-[(3S)-5-prop-1-en-2-ylpiperidin-3-yl]triazole-4-carboxamide
CID 163962055
1-(2-chlorophenyl)-5-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]triazole-4-carboxamide
CID 58355711

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-3-[[1-(2-fluorophenyl)-5-(4-methoxybutyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-5-(1-hydroxy-2-methylpropyl)piperidine-1-carboxylic acid?
The IUPAC name of (3S,5R)-3-[[1-(2-fluorophenyl)-5-(4-methoxybutyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-5-(1-hydroxy-2-methylpropyl)piperidine-1-carboxylic acid (CID 70872313) is (3S,5R)-3-[[1-(2-fluorophenyl)-5-(4-methoxybutyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-5-(1-hydroxy-2-methylpropyl)piperidine-1-carboxylic acid.
What is the SMILES notation for (3S,5R)-3-[[1-(2-fluorophenyl)-5-(4-methoxybutyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-5-(1-hydroxy-2-methylpropyl)piperidine-1-carboxylic acid?
The canonical SMILES for (3S,5R)-3-[[1-(2-fluorophenyl)-5-(4-methoxybutyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-5-(1-hydroxy-2-methylpropyl)piperidine-1-carboxylic acid is COCCCCc1c(C(=O)N(CC(C)C)[C@H]2C[C@@H](C(O)C(C)C)CN(C(=O)O)C2)nnn1-c1ccccc1F.
What is the InChIKey of (3S,5R)-3-[[1-(2-fluorophenyl)-5-(4-methoxybutyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-5-(1-hydroxy-2-methylpropyl)piperidine-1-carboxylic acid?
The InChIKey is ZNBXZXXYQCLMKI-CFNLWSCMSA-N. The full InChI is InChI=1S/C28H42FN5O5/c1-18(2)15-33(21-14-20(26(35)19(3)4)16-32(17-21)28(37)38)27(36)25-24(12-8-9-13-39-5)34(31-30-25)23-11-7-6-10-22(23)29/h6-7,10-11,18-21,26,35H,8-9,12-17H2,1-5H3,(H,37,38)/t20-,21+,26?/m1/s1.
What are the key properties of (3S,5R)-3-[[1-(2-fluorophenyl)-5-(4-methoxybutyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-5-(1-hydroxy-2-methylpropyl)piperidine-1-carboxylic acid?
(3S,5R)-3-[[1-(2-fluorophenyl)-5-(4-methoxybutyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-5-(1-hydroxy-2-methylpropyl)piperidine-1-carboxylic acid has a molecular weight of 547.67 g/mol, XLogP of 3.86, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-3-[[1-(2-fluorophenyl)-5-(4-methoxybutyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-5-(1-hydroxy-2-methylpropyl)piperidine-1-carboxylic acid is sourced from PubChem (CID 70872313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).