4,4-difluoro-N-[(1S)-1-(4-hydroxyphenyl)-3-[(1R,5R)-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

C29H41F2N5O2 — CID 98118822

IUPAC4,4-difluoro-N-[(1S)-1-(4-hydroxyphenyl)-3-[(1R,5R)-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
SMILESCc1nnc(C(C)C)n1C1C[C@H]2CC[C@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccc(O)cc1
InChIInChI=1S/C29H41F2N5O2/c1-18(2)27-34-33-19(3)36(27)24-16-22-6-7-23(17-24)35(22)15-12-26(20-4-8-25(37)9-5-20)32-28(38)21-10-13-29(30,31)14-11-21/h4-5,8-9,18,21-24,26,37H,6-7,10-17H2,1-3H3,(H,32,38)/t22-,23-,26+/m1/s1
InChIKeyFWOMXCBURQJRQH-PLXFJCCSSA-N
MW529.68 g/mol
LogP5.66
Rot. Bonds8

About 4,4-difluoro-N-[(1S)-1-(4-hydroxyphenyl)-3-[(1R,5R)-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

4,4-difluoro-N-[(1S)-1-(4-hydroxyphenyl)-3-[(1R,5R)-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 (PubChem CID 98118822) has the molecular formula C29H41F2N5O2 and a molecular weight of 529.68 g/mol. Its IUPAC name is 4,4-difluoro-N-[(1S)-1-(4-hydroxyphenyl)-3-[(1R,5R)-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.

Molecular Properties

Compound Name4,4-difluoro-N-[(1S)-1-(4-hydroxyphenyl)-3-[(1R,5R)-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
PubChem CID98118822
Molecular FormulaC29H41F2N5O2
Molecular Weight529.68 g/mol
Exact Mass529.32
IUPAC Name4,4-difluoro-N-[(1S)-1-(4-hydroxyphenyl)-3-[(1R,5R)-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
SMILESCc1nnc(C(C)C)n1C1C[C@H]2CC[C@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccc(O)cc1
InChIInChI=1S/C29H41F2N5O2/c1-18(2)27-34-33-19(3)36(27)24-16-22-6-7-23(17-24)35(22)15-12-26(20-4-8-25(37)9-5-20)32-28(38)21-10-13-29(30,31)14-11-21/h4-5,8-9,18,21-24,26,37H,6-7,10-17H2,1-3H3,(H,32,38)/t22-,23-,26+/m1/s1
InChIKeyFWOMXCBURQJRQH-PLXFJCCSSA-N
XLogP5.66
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.68
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4,4-difluoro-N-[(1S)-1-(4-hydroxyphenyl)-3-[(1R,5R)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-N-[(1S)-1-(4-hydroxyphenyl)-3-[(1R,5R)-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?
The IUPAC name of 4,4-difluoro-N-[(1S)-1-(4-hydroxyphenyl)-3-[(1R,5R)-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 (CID 98118822) is 4,4-difluoro-N-[(1S)-1-(4-hydroxyphenyl)-3-[(1R,5R)-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.
What is the SMILES notation for 4,4-difluoro-N-[(1S)-1-(4-hydroxyphenyl)-3-[(1R,5R)-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?
The canonical SMILES for 4,4-difluoro-N-[(1S)-1-(4-hydroxyphenyl)-3-[(1R,5R)-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 is Cc1nnc(C(C)C)n1C1C[C@H]2CC[C@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccc(O)cc1.
What is the InChIKey of 4,4-difluoro-N-[(1S)-1-(4-hydroxyphenyl)-3-[(1R,5R)-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?
The InChIKey is FWOMXCBURQJRQH-PLXFJCCSSA-N. The full InChI is InChI=1S/C29H41F2N5O2/c1-18(2)27-34-33-19(3)36(27)24-16-22-6-7-23(17-24)35(22)15-12-26(20-4-8-25(37)9-5-20)32-28(38)21-10-13-29(30,31)14-11-21/h4-5,8-9,18,21-24,26,37H,6-7,10-17H2,1-3H3,(H,32,38)/t22-,23-,26+/m1/s1.
What are the key properties of 4,4-difluoro-N-[(1S)-1-(4-hydroxyphenyl)-3-[(1R,5R)-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?
4,4-difluoro-N-[(1S)-1-(4-hydroxyphenyl)-3-[(1R,5R)-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 has a molecular weight of 529.68 g/mol, XLogP of 5.66, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-N-[(1S)-1-(4-hydroxyphenyl)-3-[(1R,5R)-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 is sourced from PubChem (CID 98118822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).