N-[(2S,4S)-5-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-4-[(4-fluorophenyl)methyl]-5-oxo-1-(4-phenylmethoxyphenyl)pentan-2-yl]acetamide

C41H50FN5O3 — CID 59125307

IUPACN-[(2S,4S)-5-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-4-[(4-fluorophenyl)methyl]-5-oxo-1-(4-phenylmethoxyphenyl)pentan-2-yl]acetamide
SMILESCC(=O)N[C@H](Cc1ccc(OCc2ccccc2)cc1)C[C@H](Cc1ccc(F)cc1)C(=O)N1CCC(Cn2cncn2)(C2CCCCC2)CC1
InChIInChI=1S/C41H50FN5O3/c1-31(48)45-38(25-33-14-18-39(19-15-33)50-27-34-8-4-2-5-9-34)26-35(24-32-12-16-37(42)17-13-32)40(49)46-22-20-41(21-23-46,28-47-30-43-29-44-47)36-10-6-3-7-11-36/h2,4-5,8-9,12-19,29-30,35-36,38H,3,6-7,10-11,20-28H2,1H3,(H,45,48)/t35-,38+/m0/s1
InChIKeyBMUOZIRFZCDRCG-ZGAWMTGXSA-N
MW679.88 g/mol
LogP7.18
Rot. Bonds14

About N-[(2S,4S)-5-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-4-[(4-fluorophenyl)methyl]-5-oxo-1-(4-phenylmethoxyphenyl)pentan-2-yl]acetamide

N-[(2S,4S)-5-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-4-[(4-fluorophenyl)methyl]-5-oxo-1-(4-phenylmethoxyphenyl)pentan-2-yl]acetamide (PubChem CID 59125307) has the molecular formula C41H50FN5O3 and a molecular weight of 679.88 g/mol. Its IUPAC name is N-[(2S,4S)-5-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-4-[(4-fluorophenyl)methyl]-5-oxo-1-(4-phenylmethoxyphenyl)pentan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S,4S)-5-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-4-[(4-fluorophenyl)methyl]-5-oxo-1-(4-phenylmethoxyphenyl)pentan-2-yl]acetamide
PubChem CID59125307
Molecular FormulaC41H50FN5O3
Molecular Weight679.88 g/mol
Exact Mass679.39
IUPAC NameN-[(2S,4S)-5-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-4-[(4-fluorophenyl)methyl]-5-oxo-1-(4-phenylmethoxyphenyl)pentan-2-yl]acetamide
SMILESCC(=O)N[C@H](Cc1ccc(OCc2ccccc2)cc1)C[C@H](Cc1ccc(F)cc1)C(=O)N1CCC(Cn2cncn2)(C2CCCCC2)CC1
InChIInChI=1S/C41H50FN5O3/c1-31(48)45-38(25-33-14-18-39(19-15-33)50-27-34-8-4-2-5-9-34)26-35(24-32-12-16-37(42)17-13-32)40(49)46-22-20-41(21-23-46,28-47-30-43-29-44-47)36-10-6-3-7-11-36/h2,4-5,8-9,12-19,29-30,35-36,38H,3,6-7,10-11,20-28H2,1H3,(H,45,48)/t35-,38+/m0/s1
InChIKeyBMUOZIRFZCDRCG-ZGAWMTGXSA-N
XLogP7.18
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.88
LogP ≤ 57.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,4S)-5-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-4-[(4-fluorophenyl)methyl]-5-oxo-1-(4-phenylmethoxyphenyl)pentan-2-yl]acetamide?
The IUPAC name of N-[(2S,4S)-5-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-4-[(4-fluorophenyl)methyl]-5-oxo-1-(4-phenylmethoxyphenyl)pentan-2-yl]acetamide (CID 59125307) is N-[(2S,4S)-5-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-4-[(4-fluorophenyl)methyl]-5-oxo-1-(4-phenylmethoxyphenyl)pentan-2-yl]acetamide.
What is the SMILES notation for N-[(2S,4S)-5-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-4-[(4-fluorophenyl)methyl]-5-oxo-1-(4-phenylmethoxyphenyl)pentan-2-yl]acetamide?
The canonical SMILES for N-[(2S,4S)-5-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-4-[(4-fluorophenyl)methyl]-5-oxo-1-(4-phenylmethoxyphenyl)pentan-2-yl]acetamide is CC(=O)N[C@H](Cc1ccc(OCc2ccccc2)cc1)C[C@H](Cc1ccc(F)cc1)C(=O)N1CCC(Cn2cncn2)(C2CCCCC2)CC1.
What is the InChIKey of N-[(2S,4S)-5-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-4-[(4-fluorophenyl)methyl]-5-oxo-1-(4-phenylmethoxyphenyl)pentan-2-yl]acetamide?
The InChIKey is BMUOZIRFZCDRCG-ZGAWMTGXSA-N. The full InChI is InChI=1S/C41H50FN5O3/c1-31(48)45-38(25-33-14-18-39(19-15-33)50-27-34-8-4-2-5-9-34)26-35(24-32-12-16-37(42)17-13-32)40(49)46-22-20-41(21-23-46,28-47-30-43-29-44-47)36-10-6-3-7-11-36/h2,4-5,8-9,12-19,29-30,35-36,38H,3,6-7,10-11,20-28H2,1H3,(H,45,48)/t35-,38+/m0/s1.
What are the key properties of N-[(2S,4S)-5-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-4-[(4-fluorophenyl)methyl]-5-oxo-1-(4-phenylmethoxyphenyl)pentan-2-yl]acetamide?
N-[(2S,4S)-5-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-4-[(4-fluorophenyl)methyl]-5-oxo-1-(4-phenylmethoxyphenyl)pentan-2-yl]acetamide has a molecular weight of 679.88 g/mol, XLogP of 7.18, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,4S)-5-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-4-[(4-fluorophenyl)methyl]-5-oxo-1-(4-phenylmethoxyphenyl)pentan-2-yl]acetamide is sourced from PubChem (CID 59125307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).