N-[(1S)-1-(5-chlorothiophen-2-yl)-3-[(1S,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-4,4-difluorocyclohexane-1-carboxamide

C27H38ClF2N5OS — CID 126567277

IUPACN-[(1S)-1-(5-chlorothiophen-2-yl)-3-[(1S,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-4,4-difluorocyclohexane-1-carboxamide
SMILESCc1nnc(C(C)C)n1C1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccc(Cl)s1
InChIInChI=1S/C27H38ClF2N5OS/c1-16(2)25-33-32-17(3)35(25)21-14-19-4-5-20(15-21)34(19)13-10-22(23-6-7-24(28)37-23)31-26(36)18-8-11-27(29,30)12-9-18/h6-7,16,18-22H,4-5,8-15H2,1-3H3,(H,31,36)/t19-,20+,21?,22-/m0/s1
InChIKeyXHPVHSOBTHKQIZ-PJEZACDQSA-N
MW554.15 g/mol
LogP6.67
Rot. Bonds8

About N-[(1S)-1-(5-chlorothiophen-2-yl)-3-[(1S,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-4,4-difluorocyclohexane-1-carboxamide

N-[(1S)-1-(5-chlorothiophen-2-yl)-3-[(1S,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-4,4-difluorocyclohexane-1-carboxamide (PubChem CID 126567277) has the molecular formula C27H38ClF2N5OS and a molecular weight of 554.15 g/mol. Its IUPAC name is N-[(1S)-1-(5-chlorothiophen-2-yl)-3-[(1S,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-4,4-difluorocyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(5-chlorothiophen-2-yl)-3-[(1S,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-4,4-difluorocyclohexane-1-carboxamide
PubChem CID126567277
Molecular FormulaC27H38ClF2N5OS
Molecular Weight554.15 g/mol
Exact Mass553.25
IUPAC NameN-[(1S)-1-(5-chlorothiophen-2-yl)-3-[(1S,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-4,4-difluorocyclohexane-1-carboxamide
SMILESCc1nnc(C(C)C)n1C1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccc(Cl)s1
InChIInChI=1S/C27H38ClF2N5OS/c1-16(2)25-33-32-17(3)35(25)21-14-19-4-5-20(15-21)34(19)13-10-22(23-6-7-24(28)37-23)31-26(36)18-8-11-27(29,30)12-9-18/h6-7,16,18-22H,4-5,8-15H2,1-3H3,(H,31,36)/t19-,20+,21?,22-/m0/s1
InChIKeyXHPVHSOBTHKQIZ-PJEZACDQSA-N
XLogP6.67
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.15
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(1S)-1-(5-chlorothiophen-2-yl)-3-[(1S,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-4,4-difluorocyclohexane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(5-chlorothiophen-2-yl)-3-[(1S,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-4,4-difluorocyclohexane-1-carboxamide?
The IUPAC name of N-[(1S)-1-(5-chlorothiophen-2-yl)-3-[(1S,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-4,4-difluorocyclohexane-1-carboxamide (CID 126567277) is N-[(1S)-1-(5-chlorothiophen-2-yl)-3-[(1S,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-4,4-difluorocyclohexane-1-carboxamide.
What is the SMILES notation for N-[(1S)-1-(5-chlorothiophen-2-yl)-3-[(1S,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-4,4-difluorocyclohexane-1-carboxamide?
The canonical SMILES for N-[(1S)-1-(5-chlorothiophen-2-yl)-3-[(1S,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-4,4-difluorocyclohexane-1-carboxamide is Cc1nnc(C(C)C)n1C1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccc(Cl)s1.
What is the InChIKey of N-[(1S)-1-(5-chlorothiophen-2-yl)-3-[(1S,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-4,4-difluorocyclohexane-1-carboxamide?
The InChIKey is XHPVHSOBTHKQIZ-PJEZACDQSA-N. The full InChI is InChI=1S/C27H38ClF2N5OS/c1-16(2)25-33-32-17(3)35(25)21-14-19-4-5-20(15-21)34(19)13-10-22(23-6-7-24(28)37-23)31-26(36)18-8-11-27(29,30)12-9-18/h6-7,16,18-22H,4-5,8-15H2,1-3H3,(H,31,36)/t19-,20+,21?,22-/m0/s1.
What are the key properties of N-[(1S)-1-(5-chlorothiophen-2-yl)-3-[(1S,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-4,4-difluorocyclohexane-1-carboxamide?
N-[(1S)-1-(5-chlorothiophen-2-yl)-3-[(1S,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-4,4-difluorocyclohexane-1-carboxamide has a molecular weight of 554.15 g/mol, XLogP of 6.67, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(5-chlorothiophen-2-yl)-3-[(1S,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-4,4-difluorocyclohexane-1-carboxamide is sourced from PubChem (CID 126567277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).