N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylbutyl]cyclopentanecarboxamide

C27H41N5O — CID 11988311

IUPACN-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylbutyl]cyclopentanecarboxamide
SMILESCc1nnc(C(C)C)n1C1CCN(C(C)C[C@H](NC(=O)C2CCCC2)c2ccccc2)CC1
InChIInChI=1S/C27H41N5O/c1-19(2)26-30-29-21(4)32(26)24-14-16-31(17-15-24)20(3)18-25(22-10-6-5-7-11-22)28-27(33)23-12-8-9-13-23/h5-7,10-11,19-20,23-25H,8-9,12-18H2,1-4H3,(H,28,33)/t20?,25-/m0/s1
InChIKeyLRVJJFXKYYDGHP-KUXBLMNESA-N
MW451.66 g/mol
LogP5.17
Rot. Bonds8

About N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylbutyl]cyclopentanecarboxamide

N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylbutyl]cyclopentanecarboxamide (PubChem CID 11988311) has the molecular formula C27H41N5O and a molecular weight of 451.66 g/mol. Its IUPAC name is N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylbutyl]cyclopentanecarboxamide.

Molecular Properties

Compound NameN-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylbutyl]cyclopentanecarboxamide
PubChem CID11988311
Molecular FormulaC27H41N5O
Molecular Weight451.66 g/mol
Exact Mass451.33
IUPAC NameN-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylbutyl]cyclopentanecarboxamide
SMILESCc1nnc(C(C)C)n1C1CCN(C(C)C[C@H](NC(=O)C2CCCC2)c2ccccc2)CC1
InChIInChI=1S/C27H41N5O/c1-19(2)26-30-29-21(4)32(26)24-14-16-31(17-15-24)20(3)18-25(22-10-6-5-7-11-22)28-27(33)23-12-8-9-13-23/h5-7,10-11,19-20,23-25H,8-9,12-18H2,1-4H3,(H,28,33)/t20?,25-/m0/s1
InChIKeyLRVJJFXKYYDGHP-KUXBLMNESA-N
XLogP5.17
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.66
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylbutyl]cyclopentanecarboxamide?
The IUPAC name of N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylbutyl]cyclopentanecarboxamide (CID 11988311) is N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylbutyl]cyclopentanecarboxamide.
What is the SMILES notation for N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylbutyl]cyclopentanecarboxamide?
The canonical SMILES for N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylbutyl]cyclopentanecarboxamide is Cc1nnc(C(C)C)n1C1CCN(C(C)C[C@H](NC(=O)C2CCCC2)c2ccccc2)CC1.
What is the InChIKey of N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylbutyl]cyclopentanecarboxamide?
The InChIKey is LRVJJFXKYYDGHP-KUXBLMNESA-N. The full InChI is InChI=1S/C27H41N5O/c1-19(2)26-30-29-21(4)32(26)24-14-16-31(17-15-24)20(3)18-25(22-10-6-5-7-11-22)28-27(33)23-12-8-9-13-23/h5-7,10-11,19-20,23-25H,8-9,12-18H2,1-4H3,(H,28,33)/t20?,25-/m0/s1.
What are the key properties of N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylbutyl]cyclopentanecarboxamide?
N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylbutyl]cyclopentanecarboxamide has a molecular weight of 451.66 g/mol, XLogP of 5.17, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylbutyl]cyclopentanecarboxamide is sourced from PubChem (CID 11988311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).