4,4-difluoro-N-[(1S)-1-[5-[(hydroxyamino)methyl]thiophen-2-yl]-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]cyclohexane-1-carboxamide;5-[(hydroxyamino)methyl]thiophene-2-carbaldehyde

C34H49F2N7O4S2 — CID 159914516

IUPAC4,4-difluoro-N-[(1S)-1-[5-[(hydroxyamino)methyl]thiophen-2-yl]-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]cyclohexane-1-carboxamide;5-[(hydroxyamino)methyl]thiophene-2-carbaldehyde
SMILESCc1nnc(C(C)C)n1C1CC2CCC(C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccc(CNO)s1.O=Cc1ccc(CNO)s1
InChIInChI=1S/C28H42F2N6O2S.C6H7NO2S/c1-17(2)26-34-33-18(3)36(26)22-14-20-4-5-21(15-22)35(20)13-10-24(25-7-6-23(39-25)16-31-38)32-27(37)19-8-11-28(29,30)12-9-19;8-4-6-2-1-5(10-6)3-7-9/h6-7,17,19-22,24,31,38H,4-5,8-16H2,1-3H3,(H,32,37);1-2,4,7,9H,3H2/t20?,21?,22?,24-;/m0./s1
InChIKeyNXPLQINLHZKBJY-FVMCMKFNSA-N
MW721.94 g/mol
LogP6.53
Rot. Bonds13

About 4,4-difluoro-N-[(1S)-1-[5-[(hydroxyamino)methyl]thiophen-2-yl]-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]cyclohexane-1-carboxamide;5-[(hydroxyamino)methyl]thiophene-2-carbaldehyde

4,4-difluoro-N-[(1S)-1-[5-[(hydroxyamino)methyl]thiophen-2-yl]-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]cyclohexane-1-carboxamide;5-[(hydroxyamino)methyl]thiophene-2-carbaldehyde (PubChem CID 159914516) has the molecular formula C34H49F2N7O4S2 and a molecular weight of 721.94 g/mol. Its IUPAC name is 4,4-difluoro-N-[(1S)-1-[5-[(hydroxyamino)methyl]thiophen-2-yl]-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]cyclohexane-1-carboxamide;5-[(hydroxyamino)methyl]thiophene-2-carbaldehyde.

Molecular Properties

Compound Name4,4-difluoro-N-[(1S)-1-[5-[(hydroxyamino)methyl]thiophen-2-yl]-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]cyclohexane-1-carboxamide;5-[(hydroxyamino)methyl]thiophene-2-carbaldehyde
PubChem CID159914516
Molecular FormulaC34H49F2N7O4S2
Molecular Weight721.94 g/mol
Exact Mass721.33
IUPAC Name4,4-difluoro-N-[(1S)-1-[5-[(hydroxyamino)methyl]thiophen-2-yl]-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]cyclohexane-1-carboxamide;5-[(hydroxyamino)methyl]thiophene-2-carbaldehyde
SMILESCc1nnc(C(C)C)n1C1CC2CCC(C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccc(CNO)s1.O=Cc1ccc(CNO)s1
InChIInChI=1S/C28H42F2N6O2S.C6H7NO2S/c1-17(2)26-34-33-18(3)36(26)22-14-20-4-5-21(15-22)35(20)13-10-24(25-7-6-23(39-25)16-31-38)32-27(37)19-8-11-28(29,30)12-9-19;8-4-6-2-1-5(10-6)3-7-9/h6-7,17,19-22,24,31,38H,4-5,8-16H2,1-3H3,(H,32,37);1-2,4,7,9H,3H2/t20?,21?,22?,24-;/m0./s1
InChIKeyNXPLQINLHZKBJY-FVMCMKFNSA-N
XLogP6.53
TPSA144.64 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500721.94
LogP ≤ 56.53
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4,4-difluoro-N-[(1S)-1-[5-[(hydroxyamino)methyl]thiophen-2-yl]-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]cyclohexane-1-carboxamide;5-[(hydroxyamino)methyl]thiophene-2-carbaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-N-[(1S)-1-[5-[(hydroxyamino)methyl]thiophen-2-yl]-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]cyclohexane-1-carboxamide;5-[(hydroxyamino)methyl]thiophene-2-carbaldehyde?
The IUPAC name of 4,4-difluoro-N-[(1S)-1-[5-[(hydroxyamino)methyl]thiophen-2-yl]-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]cyclohexane-1-carboxamide;5-[(hydroxyamino)methyl]thiophene-2-carbaldehyde (CID 159914516) is 4,4-difluoro-N-[(1S)-1-[5-[(hydroxyamino)methyl]thiophen-2-yl]-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]cyclohexane-1-carboxamide;5-[(hydroxyamino)methyl]thiophene-2-carbaldehyde.
What is the SMILES notation for 4,4-difluoro-N-[(1S)-1-[5-[(hydroxyamino)methyl]thiophen-2-yl]-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]cyclohexane-1-carboxamide;5-[(hydroxyamino)methyl]thiophene-2-carbaldehyde?
The canonical SMILES for 4,4-difluoro-N-[(1S)-1-[5-[(hydroxyamino)methyl]thiophen-2-yl]-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]cyclohexane-1-carboxamide;5-[(hydroxyamino)methyl]thiophene-2-carbaldehyde is Cc1nnc(C(C)C)n1C1CC2CCC(C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccc(CNO)s1.O=Cc1ccc(CNO)s1.
What is the InChIKey of 4,4-difluoro-N-[(1S)-1-[5-[(hydroxyamino)methyl]thiophen-2-yl]-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]cyclohexane-1-carboxamide;5-[(hydroxyamino)methyl]thiophene-2-carbaldehyde?
The InChIKey is NXPLQINLHZKBJY-FVMCMKFNSA-N. The full InChI is InChI=1S/C28H42F2N6O2S.C6H7NO2S/c1-17(2)26-34-33-18(3)36(26)22-14-20-4-5-21(15-22)35(20)13-10-24(25-7-6-23(39-25)16-31-38)32-27(37)19-8-11-28(29,30)12-9-19;8-4-6-2-1-5(10-6)3-7-9/h6-7,17,19-22,24,31,38H,4-5,8-16H2,1-3H3,(H,32,37);1-2,4,7,9H,3H2/t20?,21?,22?,24-;/m0./s1.
What are the key properties of 4,4-difluoro-N-[(1S)-1-[5-[(hydroxyamino)methyl]thiophen-2-yl]-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]cyclohexane-1-carboxamide;5-[(hydroxyamino)methyl]thiophene-2-carbaldehyde?
4,4-difluoro-N-[(1S)-1-[5-[(hydroxyamino)methyl]thiophen-2-yl]-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]cyclohexane-1-carboxamide;5-[(hydroxyamino)methyl]thiophene-2-carbaldehyde has a molecular weight of 721.94 g/mol, XLogP of 6.53, 13 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-N-[(1S)-1-[5-[(hydroxyamino)methyl]thiophen-2-yl]-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]cyclohexane-1-carboxamide;5-[(hydroxyamino)methyl]thiophene-2-carbaldehyde is sourced from PubChem (CID 159914516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).