4-[1-amino-2-[[1-(4-fluorophenyl)cyclohexanecarbonyl]amino]ethyl]-N-pyridin-4-yladamantane-1-carboxamide

C31H39FN4O2 — CID 86763090

IUPAC4-[1-amino-2-[[1-(4-fluorophenyl)cyclohexanecarbonyl]amino]ethyl]-N-pyridin-4-yladamantane-1-carboxamide
SMILESNC(CNC(=O)C1(c2ccc(F)cc2)CCCCC1)C1C2CC3CC1CC(C(=O)Nc1ccncc1)(C3)C2
InChIInChI=1S/C31H39FN4O2/c32-24-6-4-23(5-7-24)31(10-2-1-3-11-31)29(38)35-19-26(33)27-21-14-20-15-22(27)18-30(16-20,17-21)28(37)36-25-8-12-34-13-9-25/h4-9,12-13,20-22,26-27H,1-3,10-11,14-19,33H2,(H,35,38)(H,34,36,37)
InChIKeyBURWCRZERCDFJK-UHFFFAOYSA-N
MW518.68 g/mol
LogP4.95
Rot. Bonds7

About 4-[1-amino-2-[[1-(4-fluorophenyl)cyclohexanecarbonyl]amino]ethyl]-N-pyridin-4-yladamantane-1-carboxamide

4-[1-amino-2-[[1-(4-fluorophenyl)cyclohexanecarbonyl]amino]ethyl]-N-pyridin-4-yladamantane-1-carboxamide (PubChem CID 86763090) has the molecular formula C31H39FN4O2 and a molecular weight of 518.68 g/mol. Its IUPAC name is 4-[1-amino-2-[[1-(4-fluorophenyl)cyclohexanecarbonyl]amino]ethyl]-N-pyridin-4-yladamantane-1-carboxamide.

Molecular Properties

Compound Name4-[1-amino-2-[[1-(4-fluorophenyl)cyclohexanecarbonyl]amino]ethyl]-N-pyridin-4-yladamantane-1-carboxamide
PubChem CID86763090
Molecular FormulaC31H39FN4O2
Molecular Weight518.68 g/mol
Exact Mass518.31
IUPAC Name4-[1-amino-2-[[1-(4-fluorophenyl)cyclohexanecarbonyl]amino]ethyl]-N-pyridin-4-yladamantane-1-carboxamide
SMILESNC(CNC(=O)C1(c2ccc(F)cc2)CCCCC1)C1C2CC3CC1CC(C(=O)Nc1ccncc1)(C3)C2
InChIInChI=1S/C31H39FN4O2/c32-24-6-4-23(5-7-24)31(10-2-1-3-11-31)29(38)35-19-26(33)27-21-14-20-15-22(27)18-30(16-20,17-21)28(37)36-25-8-12-34-13-9-25/h4-9,12-13,20-22,26-27H,1-3,10-11,14-19,33H2,(H,35,38)(H,34,36,37)
InChIKeyBURWCRZERCDFJK-UHFFFAOYSA-N
XLogP4.95
TPSA97.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.68
LogP ≤ 54.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1-amino-2-[[1-(4-fluorophenyl)cyclohexanecarbonyl]amino]ethyl]-N-pyridin-4-yladamantane-1-carboxamide?
The IUPAC name of 4-[1-amino-2-[[1-(4-fluorophenyl)cyclohexanecarbonyl]amino]ethyl]-N-pyridin-4-yladamantane-1-carboxamide (CID 86763090) is 4-[1-amino-2-[[1-(4-fluorophenyl)cyclohexanecarbonyl]amino]ethyl]-N-pyridin-4-yladamantane-1-carboxamide.
What is the SMILES notation for 4-[1-amino-2-[[1-(4-fluorophenyl)cyclohexanecarbonyl]amino]ethyl]-N-pyridin-4-yladamantane-1-carboxamide?
The canonical SMILES for 4-[1-amino-2-[[1-(4-fluorophenyl)cyclohexanecarbonyl]amino]ethyl]-N-pyridin-4-yladamantane-1-carboxamide is NC(CNC(=O)C1(c2ccc(F)cc2)CCCCC1)C1C2CC3CC1CC(C(=O)Nc1ccncc1)(C3)C2.
What is the InChIKey of 4-[1-amino-2-[[1-(4-fluorophenyl)cyclohexanecarbonyl]amino]ethyl]-N-pyridin-4-yladamantane-1-carboxamide?
The InChIKey is BURWCRZERCDFJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39FN4O2/c32-24-6-4-23(5-7-24)31(10-2-1-3-11-31)29(38)35-19-26(33)27-21-14-20-15-22(27)18-30(16-20,17-21)28(37)36-25-8-12-34-13-9-25/h4-9,12-13,20-22,26-27H,1-3,10-11,14-19,33H2,(H,35,38)(H,34,36,37).
What are the key properties of 4-[1-amino-2-[[1-(4-fluorophenyl)cyclohexanecarbonyl]amino]ethyl]-N-pyridin-4-yladamantane-1-carboxamide?
4-[1-amino-2-[[1-(4-fluorophenyl)cyclohexanecarbonyl]amino]ethyl]-N-pyridin-4-yladamantane-1-carboxamide has a molecular weight of 518.68 g/mol, XLogP of 4.95, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-amino-2-[[1-(4-fluorophenyl)cyclohexanecarbonyl]amino]ethyl]-N-pyridin-4-yladamantane-1-carboxamide is sourced from PubChem (CID 86763090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).